UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2E,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5R)-2,4-bis[(4-methoxy…

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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) 7.24 10.61 -42.01 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 12.33 -11.26 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane-3, (1R,4E,5R)-2,4-bis[(4-methoxyphe…

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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) 7.24 11.44 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.19 -11.18 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,4E,5S)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5S)-2,4-bis[(4-methoxy…

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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) 7.24 11.51 -39.97 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.33 -11.32 2 7 0 94 614.723 6 ↓

Analogs

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Popular Name: (1S,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1S,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 11.96 -39.42 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.68 -11.72 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2Z,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-t (1S,2Z,5S)-2,4-dibenzylidene-1,5…

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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) 7.24 11.72 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 14.26 -13.18 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 12.6 -43.6 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.53 -12.78 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,4E,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5S)-2,4-dibenzylidene-…

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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) 7.24 11.95 -39.64 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.64 -11.95 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11 (1S,2E,4E,5R)-2,4-dibenzylidene-…

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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) 8.39 12.72 -35.15 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 14.46 -9.57 2 5 0 75 623.561 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1R,4E,5R)-2,4-dibenzylidene-1,5…

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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) 8.39 13.9 -35.61 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.61 -9.19 2 5 0 75 623.561 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4E,5S)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1S,4E,5S)-2,4-dibenzylidene-1,5…

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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) 8.39 13.89 -33.95 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.72 -9.39 2 5 0 75 623.561 4 ↓

Parameters Provided:

ring.id = 197653
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 = 197653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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