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ZINC Item

Suppliers, Protomers, & Similar Substances

9134920

Analogs

9134921
4345083
4345084

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione 8-(3-hydroxyphenyl)-5-(4-methoxy…

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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)	3.02	-2.86	-19.3	2	7	0	82	365.389	3	↓ MOL2 SDF SMILES Flexibase

9134921

Analogs

4345083
4345084
9134920

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione 8-(3-hydroxyphenyl)-5-(4-methoxy…

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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)	3.02	-2.8	-19.15	2	7	0	82	365.389	3	↓ MOL2 SDF SMILES Flexibase

35622591

Analogs

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Popular Name: (2S)-2-[(4R)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2S)-2-[(4R)-1-methyl-4-(m-tolyl…

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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)	0.31	7.95	-57.65	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622593

Analogs

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Popular Name: (2S)-2-[(4S)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2S)-2-[(4S)-1-methyl-4-(m-tolyl…

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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)	0.31	7.95	-57.59	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622595

Analogs

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Popular Name: (2R)-2-[(4R)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2R)-2-[(4R)-1-methyl-4-(m-tolyl…

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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)	0.31	7.99	-57.19	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622597

Analogs

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Popular Name: (2R)-2-[(4S)-1-methyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoic (2R)-2-[(4S)-1-methyl-4-(m-tolyl…

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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)	0.31	7.99	-57.33	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622599

Analogs

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Popular Name: (4S)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-(m-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyr (4S)-1-ethyl-6-[2-(4-methylpiper…

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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)	1.81	6.8	-21.46	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-58.48	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

35622602

Analogs

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Popular Name: (4R)-1-ethyl-6-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-(m-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyr (4R)-1-ethyl-6-[2-(4-methylpiper…

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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)	1.81	6.81	-20.85	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-57.87	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

35622604

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyri (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	2.64	9.44	-29.26	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.79	-54.72	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622606

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyri (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	2.64	9.45	-29.05	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.8	-54.38	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622608

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyri (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	2.64	9.44	-28.04	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.79	-53.61	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622610

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyri (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	2.64	9.45	-28.35	2	8	0	95	447.539	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.8	-53.95	3	8	1	96	448.547	7	↓ MOL2 SDF SMILES Flexibase

35622612

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-tet (2S)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	2.38	7.73	-24.17	2	8	0	91	426.517	6	↓ MOL2 SDF SMILES Flexibase

35622614

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-tet (2S)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	2.38	7.74	-23.94	2	8	0	91	426.517	6	↓ MOL2 SDF SMILES Flexibase

35622616

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-tet (2R)-2-[(4S)-1-ethyl-4-(m-tolyl)…

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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)	2.38	7.73	-22.67	2	8	0	91	426.517	6	↓ MOL2 SDF SMILES Flexibase

35622619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-tet (2R)-2-[(4R)-1-ethyl-4-(m-tolyl)…

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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)	2.38	7.74	-22.98	2	8	0	91	426.517	6	↓ MOL2 SDF SMILES Flexibase

35622621

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2- (2S)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.38	8.83	-28.84	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.18	-53.93	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622623

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2- (2S)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.38	8.84	-27.97	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.97	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622625

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2- (2R)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.38	8.83	-27.04	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.2	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622627

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2- (2R)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.38	8.84	-27.79	2	8	0	95	451.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	9.19	-53.18	3	8	1	96	452.51	7	↓ MOL2 SDF SMILES Flexibase

35622629

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.33	-22.97	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622632

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.34	-22.18	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622634

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4S)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.33	-22.46	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622636

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4R)-1-ethyl-4-(4-fluoro…

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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)	2.86	8.34	-23.11	2	7	0	82	402.47	6	↓ MOL2 SDF SMILES Flexibase

35622638

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.01	10.61	-23.03	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622640

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.01	10.62	-22.95	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622642

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.01	10.51	-24.15	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622644

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.01	10.52	-24.13	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622646

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.49	9.83	-15.45	2	8	0	95	470.529	7	↓ MOL2 SDF SMILES Flexibase

35622649

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.49	9.84	-15.72	2	8	0	95	470.529	7	↓ MOL2 SDF SMILES Flexibase

35622651

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.49	9.82	-13.65	2	8	0	95	470.529	7	↓ MOL2 SDF SMILES Flexibase

35622653

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.49	9.83	-13.55	2	8	0	95	470.529	7	↓ MOL2 SDF SMILES Flexibase

35635603

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4S)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]p N-(2-dimethylaminoethyl)-3-[(4S)…

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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)	1.71	7.29	-54.17	3	8	1	86	418.493	8	↓ MOL2 SDF SMILES Flexibase

35635605

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-3-[(4R)-1-ethyl-4-(4-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]p N-(2-dimethylaminoethyl)-3-[(4R)…

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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)	1.71	7.3	-55.13	3	8	1	86	418.493	8	↓ MOL2 SDF SMILES Flexibase

35635607

Analogs

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Popular Name: (4S)-1-ethyl-4-(4-fluorophenyl)-6-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-4,7-dihydro-3H-pyrrolo[3 (4S)-1-ethyl-4-(4-fluorophenyl)-…

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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)	1.82	6.64	-18.76	1	8	0	76	429.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.99	-57.58	2	8	1	77	430.504	5	↓ MOL2 SDF SMILES Flexibase

35635609

Analogs

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Popular Name: (4R)-1-ethyl-4-(4-fluorophenyl)-6-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-4,7-dihydro-3H-pyrrolo[3 (4R)-1-ethyl-4-(4-fluorophenyl)-…

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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)	1.82	6.68	-19.42	1	8	0	76	429.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	9.02	-56.76	2	8	1	77	430.504	5	↓ MOL2 SDF SMILES Flexibase

35635611

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 2-[(4S)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.38	7.55	-26.28	2	8	0	95	419.485	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.91	-53.35	3	8	1	96	420.493	7	↓ MOL2 SDF SMILES Flexibase

35635614

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 2-[(4R)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.38	7.56	-25.77	2	8	0	95	419.485	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.92	-52.89	3	8	1	96	420.493	7	↓ MOL2 SDF SMILES Flexibase

35635616

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-isobutyl-acetamide 2-[(4S)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.87	7.06	-20.73	2	7	0	82	370.453	6	↓ MOL2 SDF SMILES Flexibase

35635618

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-isobutyl-acetamide 2-[(4R)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.87	7.07	-20.25	2	7	0	82	370.453	6	↓ MOL2 SDF SMILES Flexibase

35635620

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2S)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.02	9.89	-22.42	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635622

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2S)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.02	9.9	-22.35	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635624

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2R)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.02	9.9	-21.03	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635626

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2R)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.02	9.91	-21.1	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635628

Analogs

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Popular Name: ethyl ethyl

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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)	2.94	10.84	-22.41	1	9	0	99	484.528	8	↓ MOL2 SDF SMILES Flexibase

35635630

Analogs

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Popular Name: ethyl ethyl

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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)	2.94	10.85	-24.22	1	9	0	99	484.528	8	↓ MOL2 SDF SMILES Flexibase

35635632

Analogs

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Popular Name: 3-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 3-[(4R)-4-(2-chlorophenyl)-1-eth…

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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)	2.77	8.68	-18.79	1	7	0	73	404.898	6	↓ MOL2 SDF SMILES Flexibase

35635634

Analogs

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Popular Name: 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N- 3-[(4S)-4-(2-chlorophenyl)-1-eth…

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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)	2.77	8.1	-20.41	1	7	0	73	404.898	6	↓ MOL2 SDF SMILES Flexibase

35635636

Analogs

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Popular Name: 3-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 3-[(4S)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.15	7.94	-22.77	2	8	0	95	433.512	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.3	-50.58	3	8	1	96	434.52	8	↓ MOL2 SDF SMILES Flexibase

35635638

Analogs

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Popular Name: 3-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[2-(2-pyridyl)ethy 3-[(4R)-1-ethyl-2,5-dioxo-4-phen…

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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)	2.15	7.95	-23.16	2	8	0	95	433.512	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.31	-50.93	3	8	1	96	434.52	8	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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