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ZINC Item

Suppliers, Protomers, & Similar Substances

64970648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetamide N-tert-butyl-2-(3,7-dimethyl-4-o…

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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	6.88	-17.29	1	7	0	82	353.426	4	↓ MOL2 SDF SMILES Flexibase

64970661

Analogs

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Popular Name: N-[3-(diethylamino)propyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetamide N-[3-(diethylamino)propyl]-2-(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)	1.67	9.01	-49.41	2	8	1	86	411.53	9	↓ MOL2 SDF SMILES Flexibase

64970675

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-propyl-acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	1.50	6.34	-17.98	1	7	0	82	339.399	5	↓ MOL2 SDF SMILES Flexibase

64970677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetamide N-(2-diethylaminoethyl)-2-(3,7-d…

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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)	1.40	8.22	-48.15	2	8	1	86	397.503	8	↓ MOL2 SDF SMILES Flexibase

64970680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-isopentyl-acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	2.27	7.63	-17.9	1	7	0	82	367.453	6	↓ MOL2 SDF SMILES Flexibase

64970693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(1,1-dimethylpropyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	2.31	7.38	-17.08	1	7	0	82	367.453	5	↓ MOL2 SDF SMILES Flexibase

64970698

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-ethoxypropyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	1.25	6.37	-18.29	1	8	0	91	383.452	8	↓ MOL2 SDF SMILES Flexibase

64970707

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-methoxypropyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	0.88	5.4	-18.38	1	8	0	91	369.425	7	↓ MOL2 SDF SMILES Flexibase

64970708

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-isopropoxypropyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	1.62	7.12	-18.23	1	8	0	91	397.479	8	↓ MOL2 SDF SMILES Flexibase

64970717

Analogs

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Popular Name: N-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetamide N-butyl-2-(3,7-dimethyl-4-oxo-2-…

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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)	2.06	7.11	-17.85	1	7	0	82	353.426	6	↓ MOL2 SDF SMILES Flexibase

64970781

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-propylsulfanylpropyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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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)	2.30	9.24	-17.98	1	7	0	82	413.547	9	↓ MOL2 SDF SMILES Flexibase

64970915

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-isopropyl-butanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.16	8.11	-16.18	1	7	0	82	367.453	5	↓ MOL2 SDF SMILES Flexibase

64970917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-isopropyl-butanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.16	8.11	-16.18	1	7	0	82	367.453	5	↓ MOL2 SDF SMILES Flexibase

64970932

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(2-methoxyethyl)butanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.47	6.38	-16.06	1	8	0	91	383.452	7	↓ MOL2 SDF SMILES Flexibase

64970934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(2-methoxyethyl)butanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.47	6.38	-16.88	1	8	0	91	383.452	7	↓ MOL2 SDF SMILES Flexibase

64970977

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-ethoxypropyl)butanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.12	8.09	-16.28	1	8	0	91	411.506	9	↓ MOL2 SDF SMILES Flexibase

64970978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-ethoxypropyl)butanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.12	8.09	-16.46	1	8	0	91	411.506	9	↓ MOL2 SDF SMILES Flexibase

64970983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-methoxypropyl)butanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.74	7.12	-16.36	1	8	0	91	397.479	8	↓ MOL2 SDF SMILES Flexibase

64970986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-methoxypropyl)butanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.74	7.12	-16.52	1	8	0	91	397.479	8	↓ MOL2 SDF SMILES Flexibase

64971023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanamide (2R)-N-butyl-2-(3,7-dimethyl-4-o…

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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)	2.92	8.83	-15.94	1	7	0	82	381.48	7	↓ MOL2 SDF SMILES Flexibase

64971024

Analogs

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Popular Name: (2S)-N-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanamide (2S)-N-butyl-2-(3,7-dimethyl-4-o…

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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)	2.92	8.83	-15.78	1	7	0	82	381.48	7	↓ MOL2 SDF SMILES Flexibase

64971180

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-isopropyl-propanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.66	7.16	-16.29	1	7	0	82	353.426	4	↓ MOL2 SDF SMILES Flexibase

64971181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-isopropyl-propanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.66	7.16	-16.36	1	7	0	82	353.426	4	↓ MOL2 SDF SMILES Flexibase

64971182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-propyl-propanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.86	7.11	-16.27	1	7	0	82	353.426	5	↓ MOL2 SDF SMILES Flexibase

64971183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-propyl-propanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.86	7.11	-16.09	1	7	0	82	353.426	5	↓ MOL2 SDF SMILES Flexibase

64971227

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-isopropoxypropyl)propanamide (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.98	7.88	-16.39	1	8	0	91	411.506	8	↓ MOL2 SDF SMILES Flexibase

64971228

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-isopropoxypropyl)propanamide (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	1.98	7.88	-16.61	1	8	0	91	411.506	8	↓ MOL2 SDF SMILES Flexibase

64971240

Analogs

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Popular Name: (2R)-N-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propanamide (2R)-N-butyl-2-(3,7-dimethyl-4-o…

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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)	2.42	7.88	-16.12	1	7	0	82	367.453	6	↓ MOL2 SDF SMILES Flexibase

64971241

Analogs

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Popular Name: (2S)-N-butyl-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propanamide (2S)-N-butyl-2-(3,7-dimethyl-4-o…

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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)	2.42	7.88	-16	1	7	0	82	367.453	6	↓ MOL2 SDF SMILES Flexibase

64971322

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-propylsulfanylpropyl)propana (2R)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.66	10.01	-16.35	1	7	0	82	427.574	9	↓ MOL2 SDF SMILES Flexibase

64971324

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(3-propylsulfanylpropyl)propana (2S)-2-(3,7-dimethyl-4-oxo-2-phe…

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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)	2.66	10.01	-16.17	1	7	0	82	427.574	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 371122
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 371122 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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