ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	182	0.27	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	708	0.25	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	181.970086	0.27	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	707.945784	0.25	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	40.7380278	0.30	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	181.970086	0.27	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	707.945784	0.25	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	40.7380278	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.95	8.11	-18.29	1	10	0	117	538.358	6	↓ MOL2 SDF SMILES Flexibase

53313258

Analogs

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Popular Name: 2-[4-(1,5-dimethyl-2,4-dioxo-3-propyl-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetam 2-[4-(1,5-dimethyl-2,4-dioxo-3-p…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	30.9029543	0.31	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	30.9029543	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	11.78	-22.55	1	8	0	87	464.497	7	↓ MOL2 SDF SMILES Flexibase

53313261

Analogs

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Popular Name: 5-methyl-6-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-1,3-dipropyl-pyrrolo[3,2-d]pyrimidine- 5-methyl-6-[4-[2-oxo-2-(4-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	15.84	-20.71	0	9	0	82	543.668	9	↓ MOL2 SDF SMILES Flexibase

36124077

Analogs

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Popular Name: 6-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyr 6-[4-[4-[(2,4-difluorophenyl)met…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	126	0.26	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	126	0.26	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	7	0.31	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	126	0.26	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	7	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	7.46	-19.41	1	9	0	100	529.569	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	9.69	-63.19	2	9	1	102	530.577	5	↓ MOL2 SDF SMILES Flexibase

36124080

Analogs

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Popular Name: 6-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidi 6-[4-[4-[(4-bromophenyl)methyl]p…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	183	0.26	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	183	0.26	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	1	0.35	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	183	0.26	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	1	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	7.95	-18.31	1	9	0	100	572.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.17	-65.4	2	9	1	102	573.493	5	↓ MOL2 SDF SMILES Flexibase

36124086

Analogs

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Popular Name: 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[(5-methoxy-2-pyridyl)methyl]benzenesul 4-(1,3-dimethyl-2,4-dioxo-5H-pyr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	101	0.31	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	101	0.31	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	20	0.34	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	101	0.31	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	20	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	3.61	-21.5	2	10	0	128	455.496	6	↓ MOL2 SDF SMILES Flexibase

36124091

Analogs

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Popular Name: 1,3-diethyl-6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidi 1,3-diethyl-6-[4-[4-[(3-fluoroph…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	350	0.24	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	350	0.24	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	15	0.29	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	350	0.24	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	15	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	9.27	-19.03	1	9	0	100	539.633	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	11.5	-64.49	2	9	1	102	540.641	7	↓ MOL2 SDF SMILES Flexibase

36124094

Analogs

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Popular Name: 6-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2- 6-[4-[4-(1,3-benzodioxol-5-ylmet…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	102	0.24	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	102	0.24	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	13	0.28	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	102	0.24	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	13	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	7.72	-21.04	1	11	0	119	565.652	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.92	-65.48	2	11	1	120	566.66	7	↓ MOL2 SDF SMILES Flexibase

36124097

Analogs

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Popular Name: 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[2-(2-pyridyl)ethyl]benzenesulfonamide 4-(1,3-diethyl-2,4-dioxo-5H-pyrr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	140	0.29	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	140	0.29	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	75	0.30	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	140	0.29	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	75	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	7.08	-19.04	2	9	0	119	467.551	8	↓ MOL2 SDF SMILES Flexibase

13678690

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-(4-chlorophenyl)-2-[4-(2,4-dio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	12.58	-22.28	2	8	0	98	494.979	9	↓ MOL2 SDF SMILES Flexibase

13678692

Analogs

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Popular Name: (2S)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)propana (2S)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.54	12.73	-20.1	2	8	0	98	492.551	9	↓ MOL2 SDF SMILES Flexibase

13678694

Analogs

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Popular Name: (2R)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)propana (2R)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.54	12.71	-22.32	2	8	0	98	492.551	9	↓ MOL2 SDF SMILES Flexibase

13678697

Analogs

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Popular Name: (2S)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)butanam (2S)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	13.34	-19.67	2	8	0	98	506.578	10	↓ MOL2 SDF SMILES Flexibase

13678699

Analogs

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Popular Name: (2R)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)butanam (2R)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	13.28	-22.08	2	8	0	98	506.578	10	↓ MOL2 SDF SMILES Flexibase

13678701

Analogs

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Popular Name: (2S)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-propanamide (2S)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.38	12.65	-19.6	2	8	0	98	474.561	9	↓ MOL2 SDF SMILES Flexibase

13678703

Analogs

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Popular Name: (2R)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-propanamide (2R)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.38	12.64	-21.74	2	8	0	98	474.561	9	↓ MOL2 SDF SMILES Flexibase

13678705

Analogs

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Popular Name: (2S)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propan (2S)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	11.95	-21.22	2	9	0	107	504.587	10	↓ MOL2 SDF SMILES Flexibase

13678707

Analogs

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Popular Name: (2R)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propan (2R)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	11.93	-23.39	2	9	0	107	504.587	10	↓ MOL2 SDF SMILES Flexibase

13678710

Analogs

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Popular Name: N-(4-tert-butylphenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamid N-(4-tert-butylphenyl)-2-[4-(2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	14.38	-21.78	2	8	0	98	516.642	10	↓ MOL2 SDF SMILES Flexibase

13678712

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-2-methyl-N-phenyl-propanamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.83	12.9	-17.32	2	8	0	98	488.588	9	↓ MOL2 SDF SMILES Flexibase

13678714

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)-2-methyl-pr 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.99	12.97	-18.15	2	8	0	98	506.578	9	↓ MOL2 SDF SMILES Flexibase

13678716

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	12.05	-22.19	2	8	0	98	460.534	9	↓ MOL2 SDF SMILES Flexibase

13678718

Analogs

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Popular Name: (2S)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-butanamide (2S)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	13.26	-19.21	2	8	0	98	488.588	10	↓ MOL2 SDF SMILES Flexibase

13678720

Analogs

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Popular Name: (2R)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-butanamide (2R)-2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.88	13.21	-21.44	2	8	0	98	488.588	10	↓ MOL2 SDF SMILES Flexibase

13678722

Analogs

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Popular Name: N-[4-(cyanomethyl)phenyl]-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]aceta N-[4-(cyanomethyl)phenyl]-2-[4-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	13.24	-27.2	2	9	0	122	499.571	10	↓ MOL2 SDF SMILES Flexibase

13678724

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.07	11.35	-23.92	2	9	0	107	490.56	10	↓ MOL2 SDF SMILES Flexibase

13678726

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Popular Name: N-(4-acetamidophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-(4-acetamidophenyl)-2-[4-(2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	10.95	-26.63	3	10	0	127	517.586	10	↓ MOL2 SDF SMILES Flexibase

13678728

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(p-tolyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.46	12.74	-22.2	2	8	0	98	474.561	9	↓ MOL2 SDF SMILES Flexibase

13678730

Analogs

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(p-tolyl)acetamide 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	13	-17.68	2	8	0	98	509.006	9	↓ MOL2 SDF SMILES Flexibase

13678732

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(2-hydroxyphenyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	9.32	-21.38	3	9	0	118	476.533	9	↓ MOL2 SDF SMILES Flexibase

13678734

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-(4-acetylphenyl)-2-[4-(2,4-dio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	12.44	-28.93	2	9	0	115	502.571	10	↓ MOL2 SDF SMILES Flexibase

13678736

Analogs

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Popular Name: 4-[[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetyl]amino]benzamide 4-[[2-[4-(2,4-dioxo-1,3-dipropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	8.87	-26.54	4	10	0	141	503.559	10	↓ MOL2 SDF SMILES Flexibase

13678738

Analogs

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)ac 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.68	11.61	-19.38	2	9	0	107	525.005	10	↓ MOL2 SDF SMILES Flexibase

13678742

Analogs

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)ace 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	12.39	-18.34	2	8	0	98	512.969	9	↓ MOL2 SDF SMILES Flexibase

13678744

Analogs

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Popular Name: N-(4-cyanophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-(4-cyanophenyl)-2-[4-(2,4-diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	12.47	-25.37	2	9	0	122	485.544	9	↓ MOL2 SDF SMILES Flexibase

13678746

Analogs

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Popular Name: 2-[4-[[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetyl]amino]phenyl]acet 2-[4-[[2-[4-(2,4-dioxo-1,3-dipro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	12.5	-65.31	2	10	-1	138	517.562	11	↓ MOL2 SDF SMILES Flexibase

13678747

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	9.2	-24.1	3	9	0	118	476.533	9	↓ MOL2 SDF SMILES Flexibase

13678749

Analogs

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-phenyl-acetamide 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.62	12.32	-17.66	2	8	0	98	494.979	9	↓ MOL2 SDF SMILES Flexibase

13678752

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(3-fluorophenyl)ace 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.76	12.39	-20.47	2	8	0	98	512.969	9	↓ MOL2 SDF SMILES Flexibase

13678754

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-formylphenyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	11.8	-24.69	2	9	0	115	488.544	10	↓ MOL2 SDF SMILES Flexibase

13678756

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Popular Name: [4-[[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetyl]amino]phenyl]-trime [4-[[2-[4-(2,4-dioxo-1,3-dipropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	15.01	-50.66	2	9	1	98	518.638	10	↓ MOL2 SDF SMILES Flexibase

13678758

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Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(2-fluorophenyl)ace 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.74	12.43	-15.72	2	8	0	98	512.969	9	↓ MOL2 SDF SMILES Flexibase

13678760

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(5-fluoro-2-hydroxy-phenyl)a 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	9.39	-23.61	3	9	0	118	494.523	9	↓ MOL2 SDF SMILES Flexibase

13678763

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxy-phenyl)a 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	9.37	-21.65	3	9	0	118	494.523	9	↓ MOL2 SDF SMILES Flexibase

13678765

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)-3-methoxy-phenoxy]-N-(4-fluorophenyl)a 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	11.67	-23.26	2	9	0	107	508.55	10	↓ MOL2 SDF SMILES Flexibase

13678767

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)-3-methoxy-phenoxy]-N-phenyl-acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.00	11.6	-22.45	2	9	0	107	490.56	10	↓ MOL2 SDF SMILES Flexibase

13678769

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Popular Name: (2R)-N-(4-bromophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]propanam (2R)-N-(4-bromophenyl)-2-[4-(1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	9.83	-22.15	2	8	0	98	497.349	5	↓ MOL2 SDF SMILES Flexibase

13678771

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Popular Name: (2S)-N-(4-bromophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]propanam (2S)-N-(4-bromophenyl)-2-[4-(1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	9.86	-19.9	2	8	0	98	497.349	5	↓ MOL2 SDF SMILES Flexibase

13678773

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Popular Name: N-(4-bromophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-(4-bromophenyl)-2-[4-(1,3-dime…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	9.24	-22.68	2	8	0	98	483.322	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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