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ZINC Item

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22699183

Analogs

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Popular Name: 2-[4-[1-(2-chlorophenyl)pyrazolo[4,5-e]pyrimidin-4-yl]piperazin-1-yl]ethanol 2-[4-[1-(2-chlorophenyl)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)	1.69	4.75	-11.87	1	7	0	70	358.833	4	↓ MOL2 SDF SMILES Flexibase

22699186

Analogs

39702327

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Popular Name: 2-[4-[1-(3,5-dimethylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]piperazin-1-yl]ethanol 2-[4-[1-(3,5-dimethylphenyl)pyra…

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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)	2.09	5.47	-11.49	1	7	0	70	352.442	4	↓ MOL2 SDF SMILES Flexibase

52489844

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)	1.33	8.98	-12.39	0	8	0	76	338.371	3	↓ MOL2 SDF SMILES Flexibase

65516515

Analogs

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Popular Name: 4-(4-but-3-ynylpiperazin-1-yl)-1-phenyl-pyrazolo[3,4-d]pyrimidine 4-(4-but-3-ynylpiperazin-1-yl)-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)	1.91	9.8	-9.81	0	6	0	50	332.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	12.04	-49.28	1	6	1	51	333.419	4	↓ MOL2 SDF SMILES Flexibase

37378926

Analogs

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Popular Name: N-butyl-4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carbox N-butyl-4-[1-(4-fluorophenyl)-6-…

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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	14.1	-12.25	1	8	0	79	481.62	8	↓ MOL2 SDF SMILES Flexibase

37378929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl 1-[4-[1-(4-fluorophenyl)-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)	3.22	12.92	-15.42	0	8	0	76	454.55	7	↓ MOL2 SDF SMILES Flexibase

37378932

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl 1-[4-[1-(4-fluorophenyl)-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)	3.22	12.92	-15.32	0	8	0	76	454.55	7	↓ MOL2 SDF SMILES Flexibase

37379297

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxami N-ethyl-4-[1-(4-fluorophenyl)-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)	3.61	11.28	-13.2	1	8	0	79	425.512	5	↓ MOL2 SDF SMILES Flexibase

37379300

Analogs

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Popular Name: N-butyl-4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxami N-butyl-4-[1-(4-fluorophenyl)-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)	4.67	12.81	-12.47	1	8	0	79	453.566	7	↓ MOL2 SDF SMILES Flexibase

37379306

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methyl-pr 1-[4-[1-(4-fluorophenyl)-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)	3.47	12.68	-12.06	0	7	0	67	424.524	5	↓ MOL2 SDF SMILES Flexibase

37379316

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2, 3-chloro-1-[4-[1-(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)	4.11	13.39	-11.25	0	7	0	67	472.996	6	↓ MOL2 SDF SMILES Flexibase

37379328

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-propyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxy-e 1-[4-[1-(4-fluorophenyl)-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)	2.33	11.69	-15.71	0	8	0	76	426.496	6	↓ MOL2 SDF SMILES Flexibase

37379374

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one 1-[4-[6-butyl-1-(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)	4.85	14.63	-12.72	0	7	0	67	452.578	8	↓ MOL2 SDF SMILES Flexibase

37379390

Analogs

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Popular Name: (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-ethyl (2S)-1-[4-[6-butyl-1-(4-fluoroph…

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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)	6.10	16.12	-12.25	0	7	0	67	494.659	10	↓ MOL2 SDF SMILES Flexibase

37379393

Analogs

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Popular Name: (2R)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-ethyl (2R)-1-[4-[6-butyl-1-(4-fluoroph…

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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)	6.10	16.45	-11.98	0	7	0	67	494.659	10	↓ MOL2 SDF SMILES Flexibase

37379407

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one 1-[4-[6-butyl-1-(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)	5.86	16.2	-12.42	0	7	0	67	480.632	10	↓ MOL2 SDF SMILES Flexibase

37379419

Analogs

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Popular Name: 4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-carb 4-[6-butyl-1-(4-fluorophenyl)-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)	3.09	12.77	-13.17	0	8	0	70	439.539	5	↓ MOL2 SDF SMILES Flexibase

37379507

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)	3.70	15.25	-12.44	0	9	0	93	510.614	10	↓ MOL2 SDF SMILES Flexibase

37379510

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)	3.70	15.25	-12.32	0	9	0	93	510.614	10	↓ MOL2 SDF SMILES Flexibase

37379555

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-propyl-pyrazolo[3,4-d]pyrimidine 1-(4-fluorophenyl)-3-methyl-4-(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)	2.40	9.13	-13.34	0	8	0	84	432.525	5	↓ MOL2 SDF SMILES Flexibase

37379579

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-o 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	4.56	14.36	-12.23	0	7	0	67	452.578	7	↓ MOL2 SDF SMILES Flexibase

37379582

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1- 1-[4-[1-(4-fluorophenyl)-6-isope…

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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	15.15	-12.34	0	7	0	67	466.605	8	↓ MOL2 SDF SMILES Flexibase

37379585

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dime 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	4.82	14.11	-12.13	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37379610

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]heptan-1- 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	6.08	16.71	-12.35	0	7	0	67	494.659	10	↓ MOL2 SDF SMILES Flexibase

37379616

Analogs

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Popular Name: 4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-piperazine-1- 4-[1-(4-fluorophenyl)-6-isopenty…

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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)	3.31	13.31	-12.79	0	8	0	70	453.566	5	↓ MOL2 SDF SMILES Flexibase

37379619

Analogs

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Popular Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl] 3-chloro-1-[4-[1-(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)	4.00	14.23	-11.51	0	7	0	67	472.996	7	↓ MOL2 SDF SMILES Flexibase

37379790

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxy-et 1-[4-[6-butyl-1-(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)	2.89	12.47	-15.71	0	8	0	76	440.523	7	↓ MOL2 SDF SMILES Flexibase

37379800

Analogs

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Popular Name: 1-[4-[6-butyl-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-chloro-pro 1-[4-[6-butyl-1-(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)	3.78	13.71	-11.91	0	7	0	67	458.969	7	↓ MOL2 SDF SMILES Flexibase

37379825

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1R)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl 1-[4-[1-(4-fluorophenyl)-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)	4.93	14.16	-12.27	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37379828

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(1S)-1-methylbutyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl 1-[4-[1-(4-fluorophenyl)-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)	4.93	14.16	-12.08	0	7	0	67	466.605	6	↓ MOL2 SDF SMILES Flexibase

37379891

Analogs

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Popular Name: 6-butyl-1-(4-fluorophenyl)-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine 6-butyl-1-(4-fluorophenyl)-3-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)	2.96	9.91	-13.32	0	8	0	84	446.552	6	↓ MOL2 SDF SMILES Flexibase

37379935

Analogs

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Popular Name: (2R)-2-ethyl-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1 (2R)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.31	17.03	-11.62	0	7	0	67	508.686	10	↓ MOL2 SDF SMILES Flexibase

37379938

Analogs

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Popular Name: (2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1 (2S)-2-ethyl-1-[4-[1-(4-fluoroph…

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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)	6.31	16.76	-11.7	0	7	0	67	508.686	10	↓ MOL2 SDF SMILES Flexibase

37379961

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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)	3.59	15.3	-12.33	0	9	0	93	510.614	10	↓ MOL2 SDF SMILES Flexibase

37380040

Analogs

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Popular Name: N-ethyl-4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carbox N-ethyl-4-[1-(4-fluorophenyl)-6-…

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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)	4.38	12.57	-12.55	1	8	0	79	453.566	6	↓ MOL2 SDF SMILES Flexibase

37380089

Analogs

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Popular Name: 1-(4-fluorophenyl)-6-isopentyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine 1-(4-fluorophenyl)-6-isopentyl-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)	3.18	10.43	-13.15	0	8	0	84	460.579	6	↓ MOL2 SDF SMILES Flexibase

37380526

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3,3-dime 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	5.10	15.49	-10.73	0	7	0	67	480.632	7	↓ MOL2 SDF SMILES Flexibase

37380539

Analogs

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Popular Name: 1-[4-[1-(4-fluorophenyl)-6-isopentyl-3-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methox 1-[4-[1-(4-fluorophenyl)-6-isope…

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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)	3.11	12.99	-15.2	0	8	0	76	454.55	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107769
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 = 107769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107769&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "107769"        

    });
</script>

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