ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

142

Analogs

4212464

Draw Identity 99% 90% 80% 70%

Popular Name: WY-23409 WY-23409

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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)	2.93	-3.19	-27.53	2	3	1	37	299.781	1	↓ MOL2 SDF SMILES Flexibase

6878692

Analogs

11990635
11990636
11990637
1255055

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidin-5-yl]carbonyl-N,N-dimethyl-benzene 4-[4-hydroxy-2-oxo-6-phenyl-4-(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)	2.36	1.28	-18.51	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	-1.75	-54.63	2	8	-1	122	470.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	0.07	-44.27	4	8	1	121	472.465	6	↓ MOL2 SDF SMILES Flexibase

6878693

Analogs

11990635
11990636
11990637
1255055

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidin-5-yl]carbonyl-N,N-dimethyl-benzene 4-[4-hydroxy-2-oxo-6-phenyl-4-(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)	2.36	2.21	-14.31	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	-0.44	-56.69	2	8	-1	122	470.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	-0.61	-45.58	4	8	1	121	472.465	6	↓ MOL2 SDF SMILES Flexibase

6878694

Analogs

11990635
11990636
11990637
1255055

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidin-5-yl]carbonyl-N,N-dimethyl-benzene 4-[4-hydroxy-2-oxo-6-phenyl-4-(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)	2.36	1.25	-18.13	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	-0.34	-50.09	2	8	-1	122	470.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	-0.23	-43.53	4	8	1	121	472.465	6	↓ MOL2 SDF SMILES Flexibase

49916965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1,4,5,6-Tetrahydro-5-phenyl-2-pyrimidinyl)carbamic acid methyl ester; 2-((Methoxycarbonyl)amino)-5-phenyl-1,4,5,6-tetrahydropyrimidine; BRN 5752678; Carbamic acid, (1,4,5,6-tetrahydro-5-phenyl-2-pyrimidinyl)-, methyl ester; LS-50653 (1,4,5,6-Tetrahydro-5-phenyl-2-p…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4900	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50597	Z50597	Rattus Norvegicus	4900	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	2.82	-47.13	1	5	-1	69	232.263	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.4	-8.31	2	5	0	63	233.271	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	2.63	-43.33	1	5	-1	65	232.263	2	↓ MOL2 SDF SMILES Flexibase

34560934

Analogs

5159693

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoxalin-6-amine 5-methyl-N-(1,4,5,6-tetrahydropy…

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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)	1.77	4.87	-31.13	3	5	1	64	242.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.96	-9.78	2	5	0	62	241.298	1	↓ MOL2 SDF SMILES Flexibase

52912401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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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)	1.18	3.05	-12.01	3	7	0	88	337.742	3	↓ MOL2 SDF SMILES Flexibase

19451150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(3S)-3-(dimethylaminomethyl)-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)	3.00	9.74	-39.01	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(3R)-3-(dimethylaminomethyl)-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)	3.00	9.8	-42.82	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(2R)-2-(dimethylaminomethyl)-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)	3.12	9.59	-27.64	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(2S)-2-(dimethylaminomethyl)-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)	3.12	9.72	-27.15	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1S)-1-methyl-3-morpholino-propyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyra (5S,7R)-5-isopropyl-N-[(1S)-1-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)	2.43	4.59	-10.64	2	7	0	71	417.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.87	-43.25	3	7	1	73	418.484	7	↓ MOL2 SDF SMILES Flexibase

19451160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1R)-1-methyl-3-morpholino-propyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyra (5S,7R)-5-isopropyl-N-[(1R)-1-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)	2.43	4.59	-10.71	2	7	0	71	417.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.88	-42.39	3	7	1	73	418.484	7	↓ MOL2 SDF SMILES Flexibase

19451162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1S)-1-methyl-2-(2-pyridyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyraz (5S,7R)-5-isopropyl-N-[(1S)-1-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)	2.92	7.93	-12.99	2	6	0	72	395.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.78	-37.39	3	6	1	73	396.437	6	↓ MOL2 SDF SMILES Flexibase

19451164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1R)-1-methyl-2-(2-pyridyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyraz (5S,7R)-5-isopropyl-N-[(1R)-1-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)	2.92	7.25	-13.42	2	6	0	72	395.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.62	-35.05	3	6	1	73	396.437	6	↓ MOL2 SDF SMILES Flexibase

19451166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(2R)-2-morpholinopropyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a (5S,7R)-5-isopropyl-N-[(2R)-2-mo…

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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	3.58	-9.98	2	7	0	71	403.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.68	-38.42	3	7	1	73	404.457	6	↓ MOL2 SDF SMILES Flexibase

19451168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(2S)-2-morpholinopropyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a (5S,7R)-5-isopropyl-N-[(2S)-2-mo…

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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	3.54	-9.91	2	7	0	71	403.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.72	-38.54	3	7	1	73	404.457	6	↓ MOL2 SDF SMILES Flexibase

19451170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-(3-morpholino-3-oxo-propyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5S,7R)-5-isopropyl-N-(3-morphol…

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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)	1.42	4.21	-19.3	2	8	0	88	417.432	6	↓ MOL2 SDF SMILES Flexibase

19451188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]- 1-[(2S)-2-[(5S,7R)-5-isopropyl-7…

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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	10.19	-15.95	1	6	0	63	435.494	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.28	-26.98	2	6	1	64	436.502	5	↓ MOL2 SDF SMILES Flexibase

19451190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]- 1-[(2R)-2-[(5S,7R)-5-isopropyl-7…

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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	10.19	-17.09	1	6	0	63	435.494	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.28	-25.19	2	6	1	64	436.502	5	↓ MOL2 SDF SMILES Flexibase

19451232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]-2-piperidyl]-7-(trifluoromethyl)-4,5,6, (5S,7R)-5-isopropyl-2-[(2S)-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)	3.43	10.43	-31.35	2	6	1	52	411.496	5	↓ MOL2 SDF SMILES Flexibase

19451234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]-2-piperidyl]-7-(trifluoromethyl)-4,5,6, (5S,7R)-5-isopropyl-2-[(2R)-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)	3.43	10.41	-32.33	2	6	1	52	411.496	5	↓ MOL2 SDF SMILES Flexibase

19451236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N (2S)-2-[(5S,7R)-5-isopropyl-7-(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)	3.04	6.09	-17.92	1	7	0	70	423.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.2	-30.75	2	7	1	72	424.513	5	↓ MOL2 SDF SMILES Flexibase

19451238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N (2R)-2-[(5S,7R)-5-isopropyl-7-(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)	3.04	5.94	-16.78	1	7	0	70	423.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.1	-33.81	2	7	1	72	424.513	5	↓ MOL2 SDF SMILES Flexibase

19451244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimi cyclopropyl-[(2S)-2-[(5S,7R)-5-i…

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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)	3.34	8.92	-15.96	1	5	0	50	370.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.01	-28.45	2	5	1	51	371.427	4	↓ MOL2 SDF SMILES Flexibase

19451246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimi cyclopropyl-[(2R)-2-[(5S,7R)-5-i…

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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)	3.34	8.93	-15.05	1	5	0	50	370.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.01	-26.54	2	5	1	51	371.427	4	↓ MOL2 SDF SMILES Flexibase

19451248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.85	8.64	-19.89	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.73	-32.99	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.85	8.64	-18.67	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.73	-29.62	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.85	8.61	-20.67	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.7	-32.47	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.85	8.67	-18.13	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.75	-30.99	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 1-[(2S)-2-[(5S,7R)-5-isopropyl-7…

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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)	2.82	9.21	-17.02	1	7	0	68	424.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.3	-30.85	2	7	1	69	425.479	6	↓ MOL2 SDF SMILES Flexibase

19451258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 1-[(2R)-2-[(5S,7R)-5-isopropyl-7…

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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)	2.82	9.2	-14.57	1	7	0	68	424.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.29	-30.87	2	7	1	69	425.479	6	↓ MOL2 SDF SMILES Flexibase

19451268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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	9.1	-14.22	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.19	-27.03	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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	9.18	-14.91	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.27	-26.81	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.48	7.53	-11.62	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.63	-32.8	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	2.48	7.96	-13.83	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.05	-32.67	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 4-[(2S)-2-[(5S,7R)-5-isopropyl-7…

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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)	2.05	9.24	-25.41	1	7	0	72	437.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	9.32	-36.26	2	7	1	73	438.474	4	↓ MOL2 SDF SMILES Flexibase

19451278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 4-[(2R)-2-[(5S,7R)-5-isopropyl-7…

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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)	2.05	8.55	-28.82	1	7	0	72	437.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.67	-52.46	2	7	1	73	438.474	4	↓ MOL2 SDF SMILES Flexibase

19451280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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	7.89	-17.09	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	7.97	-32.52	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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	7.92	-15.79	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	8	-30.67	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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	7.69	-15.65	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	7.78	-30.36	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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	7.79	-15.62	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	7.89	-30.76	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	3.35	7.9	-14.5	1	6	0	63	413.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8	-27.35	2	6	1	64	414.477	4	↓ MOL2 SDF SMILES Flexibase

19451290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-7-(…

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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)	3.35	7.99	-15.11	1	6	0	63	413.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.08	-27.06	2	6	1	64	414.477	4	↓ MOL2 SDF SMILES Flexibase

19451292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl (5S,7R)-5-isopropyl-2-[(2S)-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)	3.64	9.25	-34.24	2	5	1	44	387.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.92	-8.98	1	5	0	42	386.462	5	↓ MOL2 SDF SMILES Flexibase

19451294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl (5S,7R)-5-isopropyl-2-[(2R)-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)	3.64	8.64	-38.23	2	5	1	44	387.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.29	-7.8	1	5	0	42	386.462	5	↓ MOL2 SDF SMILES Flexibase

19451296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahyd (5S,7R)-5-isopropyl-2-[(2S)-1-(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)	3.38	10.28	-32.65	2	5	1	47	394.465	5	↓ MOL2 SDF SMILES Flexibase

19451298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahyd (5S,7R)-5-isopropyl-2-[(2R)-1-(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)	3.38	10.62	-29.15	2	5	1	47	394.465	5	↓ MOL2 SDF SMILES Flexibase

19451300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahyd (5S,7R)-5-isopropyl-2-[(2S)-1-(3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	10.41	-36.98	2	5	1	47	394.465	5	↓ MOL2 SDF SMILES Flexibase

19451302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahyd (5S,7R)-5-isopropyl-2-[(2R)-1-(3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.98	-36.31	2	5	1	47	394.465	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114
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 = 114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114&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": "114"        

    });
</script>

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