UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13718598
13718598
13718601
13718601
36612379
36612379
36612380
36612380

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Popular Name: (5R)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(2-thienyl)-4-(1,3,5-trimethylpyrazole-4-carbonyl)-5H-pyr (5R)-1-(3-dimethylaminopropyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 8.55 -63.48 1 7 0 83 402.52 7 ↓
Mid Mid (pH 6-8) 1.84 7.87 -48.91 2 7 1 80 403.528 6 ↓
Mid Mid (pH 6-8) 0.81 8.36 -53.59 1 7 1 77 403.528 7 ↓

Analogs

13718598
13718598
13718601
13718601
36612379
36612379
36612380
36612380

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(2-thienyl)-4-(1,3,5-trimethylpyrazole-4-carbonyl)-5H-pyr (5S)-1-(3-dimethylaminopropyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 8.13 -71.73 1 7 0 83 402.52 7 ↓
Mid Mid (pH 6-8) 1.84 7.04 -62.99 2 7 1 80 403.528 6 ↓
Mid Mid (pH 6-8) 0.81 7.99 -57.45 1 7 1 77 403.528 7 ↓

Analogs

41539277
41539277
41539893
41539893
41539898
41539898

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Popular Name: (2S)-4-hydroxy-1-methyl-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-one (2S)-4-hydroxy-1-methyl-2-(2-thi…

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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) 1.10 4.9 -53.28 0 6 -1 78 330.389 3 ↓
Lo Low (pH 4.5-6) 1.10 4.14 -12.11 1 6 0 75 331.397 3 ↓

Analogs

41539893
41539893
41539898
41539898
41539273
41539273

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-hydroxy-1-methyl-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-one (2R)-4-hydroxy-1-methyl-2-(2-thi…

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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) 1.10 5.88 -57.65 0 6 -1 78 330.389 3 ↓
Lo Low (pH 4.5-6) 1.10 4.99 -13.01 1 6 0 75 331.397 3 ↓

Analogs

41539591
41539591

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Popular Name: (2S)-4-hydroxy-1-(2-methoxyethyl)-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-o (2S)-4-hydroxy-1-(2-methoxyethyl…

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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) 1.08 5.05 -57.68 0 7 -1 87 374.442 6 ↓
Lo Low (pH 4.5-6) 1.08 4.3 -13.01 1 7 0 85 375.45 6 ↓

Analogs

41539587
41539587

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Popular Name: (2R)-4-hydroxy-1-(2-methoxyethyl)-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-o (2R)-4-hydroxy-1-(2-methoxyethyl…

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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) 1.08 6.45 -57.66 0 7 -1 87 374.442 6 ↓
Lo Low (pH 4.5-6) 1.08 5.55 -12.76 1 7 0 85 375.45 6 ↓

Analogs

41539898
41539898
41539273
41539273
41539277
41539277

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-ethyl-4-hydroxy-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-one (2S)-1-ethyl-4-hydroxy-2-(2-thie…

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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) 1.47 6.37 -48 0 6 -1 78 344.416 4 ↓
Lo Low (pH 4.5-6) 1.47 5.61 -12.27 1 6 0 75 345.424 4 ↓

Analogs

41539273
41539273
41539277
41539277
41539893
41539893

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-ethyl-4-hydroxy-2-(2-thienyl)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-2H-pyrrol-5-one (2R)-1-ethyl-4-hydroxy-2-(2-thie…

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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) 1.47 5.76 -56.92 0 6 -1 78 344.416 4 ↓
Lo Low (pH 4.5-6) 1.47 4.99 -13.85 1 6 0 75 345.424 4 ↓

Parameters Provided:

ring.id = 226631
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 = 226631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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