UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2789579
2789579
2789580
2789580
2789802
2789802
2789803
2789803
2247362
2247362

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Popular Name: (4S)-6-amino-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-4-(4-hydroxy-3,5-di…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 -0.38 -15.28 3 8 0 115 466.497 5 ↓

Analogs

2789579
2789579
2789580
2789580
2789802
2789802
2789803
2789803
2247362
2247362

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-4-(4-hydroxy-3,5-di…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 7.37 -14.86 3 8 0 116 466.497 5 ↓
Lo Low (pH 4.5-6) 3.59 7.78 -60.55 4 8 1 117 467.505 5 ↓

Analogs

2789580
2789580
2789802
2789802
2789803
2789803
2788956
2788956
2788957
2788957

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Popular Name: (4S)-6-amino-4-(4-hydroxy-3-methoxy-phenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-4-(4-hydroxy-3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 -0.69 -13.2 3 7 0 106 436.471 4 ↓

Analogs

2789802
2789802
2789803
2789803
2788956
2788956
2788957
2788957

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(4-hydroxy-3-methoxy-phenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-4-(4-hydroxy-3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 7.48 -13.09 3 7 0 106 436.471 4 ↓

Analogs

2789803
2789803
2788956
2788956
2788957
2788957

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-(3,4-dimethoxyphenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-4-(3,4-dimethoxyphe…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 9.47 -14.94 2 7 0 95 450.498 5 ↓
Lo Low (pH 4.5-6) 3.88 9.8 -59.6 3 7 1 97 451.506 5 ↓

Analogs

2788956
2788956
2788957
2788957

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(3,4-dimethoxyphenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-4-(3,4-dimethoxyphe…

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Activity (Go SEA)

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 9.53 -14.85 2 7 0 95 450.498 5 ↓
Lo Low (pH 4.5-6) 3.88 9.86 -60.28 3 7 1 97 451.506 5 ↓

Analogs

4744475
4744475
4744478
4744478

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Popular Name: (4S)-6-amino-4-(4-nitrophenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carboxamide (4S)-6-amino-4-(4-nitrophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.88 -15.94 4 9 0 142 453.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(4-nitrophenyl)-1,3-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carboxamide (4R)-6-amino-4-(4-nitrophenyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.96 -15.77 4 9 0 142 453.458 5 ↓

Parameters Provided:

ring.id = 236402
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 = 236402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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