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ZINC Item

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2785144

Analogs

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Popular Name: 1-ethyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 1-ethyl-1,6-dihydro-7H-pyrazolo[…

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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)	-0.09	1.94	-11.48	1	5	0	64	164.168	1	↓ MOL2 SDF SMILES Flexibase

2788073

Analogs

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Popular Name: 4-[5-(7-keto-1-methyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-2-furyl]benzoic-acid-ethyl-ester 4-[5-(7-keto-1-methyl-6H-pyrazol…

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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)	3.26	0.74	-13.12	1	8	0	103	364.361	5	↓ MOL2 SDF SMILES Flexibase

2806371

Analogs

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Popular Name: 2-(7-keto-1-methyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-nitro-phenolate 2-(7-keto-1-methyl-6H-pyrazolo[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)	1.32	-1.5	-32.96	1	9	-1	132	286.227	2	↓ MOL2 SDF SMILES Flexibase

65321327

Analogs

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Popular Name: 6-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-1-methyl-pyrazolo[4,3-d]pyrimidin-7-one 6-benzyl-5-[(3-chlorophenyl)meth…

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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)	5.31	11.38	-9.97	0	5	0	53	396.903	5	↓ MOL2 SDF SMILES Flexibase

65321330

Analogs

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Popular Name: 2-(6-benzyl-1-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N,N-dipropyl-acetamide 2-(6-benzyl-1-methyl-7-oxo-pyraz…

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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)	4.17	10.82	-11.56	0	7	0	73	413.547	9	↓ MOL2 SDF SMILES Flexibase

65321331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-benzyl-5-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-1-methyl-pyrazolo[4,3-d]pyrimidin-7-one 6-benzyl-5-[(2-chloro-4-fluoro-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)	5.42	11.38	-10.35	0	5	0	53	414.893	5	↓ MOL2 SDF SMILES Flexibase

65321332

Analogs

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Popular Name: 2-(6-benzyl-1-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide 2-(6-benzyl-1-methyl-7-oxo-pyraz…

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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)	3.73	10.98	-13.47	1	7	0	82	433.537	6	↓ MOL2 SDF SMILES Flexibase

65321334

Analogs

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Popular Name: 6-benzyl-5-[(3-methoxyphenyl)methylsulfanyl]-1-methyl-pyrazolo[4,3-d]pyrimidin-7-one 6-benzyl-5-[(3-methoxyphenyl)met…

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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)	4.69	10.17	-10.74	0	6	0	62	392.484	6	↓ MOL2 SDF SMILES Flexibase

65321336

Analogs

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Popular Name: 6-benzyl-5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-pyrazolo[4,3-d]pyrimidin-7-one 6-benzyl-5-[(4-methoxyphenyl)met…

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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)	4.71	10.17	-10.68	0	6	0	62	392.484	6	↓ MOL2 SDF SMILES Flexibase

65321337

Analogs

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Popular Name: methyl methyl

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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	10.9	-13.42	0	8	0	88	450.52	8	↓ MOL2 SDF SMILES Flexibase

65321340

Analogs

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Popular Name: 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-pyrazolo[4,3-d]p 1-ethyl-6-[(3-methoxyphenyl)meth…

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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)	3.95	10.2	-14.59	0	8	0	82	455.584	7	↓ MOL2 SDF SMILES Flexibase

65321341

Analogs

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Popular Name: 1-ethyl-3-methyl-5-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-(2-thienylmethyl)pyrazolo[4 1-ethyl-3-methyl-5-[2-[(2S)-2-me…

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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)	4.15	10.84	-11.72	0	7	0	73	445.614	6	↓ MOL2 SDF SMILES Flexibase

65321344

Analogs

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Popular Name: 1-ethyl-3-methyl-5-[2-[(2R)-2-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-(2-thienylmethyl)pyrazolo[4 1-ethyl-3-methyl-5-[2-[(2R)-2-me…

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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)	4.15	10.8	-11.66	0	7	0	73	445.614	6	↓ MOL2 SDF SMILES Flexibase

65321345

Analogs

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Popular Name: 1-ethyl-3-methyl-5-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(2-thienylmethyl)pyrazolo[4,3-d]pyrimidin- 1-ethyl-3-methyl-5-[2-oxo-2-(1-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)	3.82	10.2	-12.45	0	7	0	73	431.587	6	↓ MOL2 SDF SMILES Flexibase

65321346

Analogs

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Popular Name: N-butyl-2-[6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl- N-butyl-2-[6-[(4-chlorophenyl)me…

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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)	4.88	9.75	-11.78	1	7	0	82	447.992	9	↓ MOL2 SDF SMILES Flexibase

65321347

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-cyc 2-[6-[(4-chlorophenyl)methyl]-1-…

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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)	5.82	12.23	-12.16	1	7	0	82	500.068	9	↓ MOL2 SDF SMILES Flexibase

65321349

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimid N-(2,5-dimethoxyphenyl)-2-[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)	4.51	9.96	-16.46	1	10	0	110	523.615	10	↓ MOL2 SDF SMILES Flexibase

65321351

Analogs

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Popular Name: N-(2-cyclohexen-1-ylethyl)-2-[1-ethyl-3-methyl-7-oxo-6-(p-tolylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl] N-(2-cyclohexen-1-ylethyl)-2-[1-…

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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)	5.59	12.38	-12.89	1	7	0	82	479.65	9	↓ MOL2 SDF SMILES Flexibase

65321352

Analogs

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Popular Name: N-cyclopentyl-2-[1-ethyl-3-methyl-7-oxo-6-(p-tolylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-acet N-cyclopentyl-2-[1-ethyl-3-methy…

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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)	4.61	10.55	-12.39	1	7	0	82	439.585	7	↓ MOL2 SDF SMILES Flexibase

65321354

Analogs

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Popular Name: N-cyclopentyl-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]su N-cyclopentyl-2-[1-ethyl-6-[(3-m…

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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)	4.20	9.17	-14.72	1	8	0	91	455.584	8	↓ MOL2 SDF SMILES Flexibase

65321364

Analogs

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Popular Name: 2-[1-ethyl-3-methyl-7-oxo-6-(p-tolylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propyl-acetamide 2-[1-ethyl-3-methyl-7-oxo-6-(p-t…

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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)	4.09	9.14	-12.61	1	7	0	82	413.547	8	↓ MOL2 SDF SMILES Flexibase

65321365

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propyl 2-[6-[(4-chlorophenyl)methyl]-1-…

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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)	4.32	8.98	-11.91	1	7	0	82	433.965	8	↓ MOL2 SDF SMILES Flexibase

65321366

Analogs

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Popular Name: 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propy 2-[1-ethyl-6-[(4-methoxyphenyl)m…

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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)	3.70	7.76	-13.36	1	8	0	91	429.546	9	↓ MOL2 SDF SMILES Flexibase

65321367

Analogs

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propyl 2-[6-[(2-chlorophenyl)methyl]-1-…

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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)	4.27	8.76	-12.75	1	7	0	82	433.965	8	↓ MOL2 SDF SMILES Flexibase

65321368

Analogs

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Popular Name: 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-pr 2-[6-(1,3-benzodioxol-5-ylmethyl…

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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)	3.53	7.12	-15.5	1	9	0	100	443.529	8	↓ MOL2 SDF SMILES Flexibase

65321369

Analogs

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Popular Name: 2-[1-ethyl-6-(2-furylmethyl)-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propyl-acetamid 2-[1-ethyl-6-(2-furylmethyl)-3-m…

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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)	2.90	6.8	-13.6	1	8	0	95	389.481	8	↓ MOL2 SDF SMILES Flexibase

65321370

Analogs

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Popular Name: 2-[1-ethyl-3-methyl-7-oxo-6-(2-thienylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propyl-acetami 2-[1-ethyl-3-methyl-7-oxo-6-(2-t…

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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)	3.54	7.76	-12.75	1	7	0	82	405.549	8	↓ MOL2 SDF SMILES Flexibase

65329814

Analogs

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Popular Name: 3-[(1-ethyl-3-methyl-7-oxo-6-phenethyl-pyrazolo[4,3-d]pyrimidin-5-yl)sulfanylmethyl]-4-methoxy-benza 3-[(1-ethyl-3-methyl-7-oxo-6-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)	5.24	12.42	-14.7	0	7	0	79	462.575	9	↓ MOL2 SDF SMILES Flexibase

65329815

Analogs

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Popular Name: 3-[[1-ethyl-3-methyl-7-oxo-6-(p-tolylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxy- 3-[[1-ethyl-3-methyl-7-oxo-6-(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)	5.48	12.12	-14.93	0	7	0	79	462.575	8	↓ MOL2 SDF SMILES Flexibase

65329816

Analogs

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Popular Name: 3-[[6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]- 3-[[6-[(4-chlorophenyl)methyl]-1…

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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)	5.71	11.95	-14.35	0	7	0	79	482.993	8	↓ MOL2 SDF SMILES Flexibase

65329817

Analogs

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Popular Name: 3-[[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl] 3-[[1-ethyl-6-[(4-methoxyphenyl)…

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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)	5.08	10.74	-15.36	0	8	0	88	478.574	9	↓ MOL2 SDF SMILES Flexibase

65329818

Analogs

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Popular Name: 3-[[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]- 3-[[6-[(2-chlorophenyl)methyl]-1…

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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)	5.66	11.74	-15.83	0	7	0	79	482.993	8	↓ MOL2 SDF SMILES Flexibase

65329819

Analogs

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Popular Name: 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmeth 3-[[6-(1,3-benzodioxol-5-ylmethy…

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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)	4.92	10.09	-18.38	0	9	0	97	492.557	8	↓ MOL2 SDF SMILES Flexibase

65329820

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Popular Name: 3-[[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]- 3-[[1-ethyl-6-[(4-fluorophenyl)m…

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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)	5.19	11.5	-14.8	0	7	0	79	466.538	8	↓ MOL2 SDF SMILES Flexibase

65329821

Analogs

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Popular Name: 3-[[1-ethyl-6-(2-furylmethyl)-3-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxy 3-[[1-ethyl-6-(2-furylmethyl)-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)	4.29	9.77	-15.06	0	8	0	92	438.509	8	↓ MOL2 SDF SMILES Flexibase

65329822

Analogs

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Popular Name: 3-[[1-ethyl-3-methyl-7-oxo-6-(2-thienylmethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylmethyl]-4-methox 3-[[1-ethyl-3-methyl-7-oxo-6-(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)	4.93	10.73	-14.31	0	7	0	79	454.577	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235119
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 = 235119 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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