UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-[[2-(2,4-dimethoxy-3-methyl-phenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2S)-1-[[2-(2,4-dimethoxy-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) 2.40 4.56 -46.51 2 7 1 78 374.461 5 ↓
Hi High (pH 8-9.5) 2.40 2.59 -13.09 1 7 0 77 373.453 5 ↓

Analogs

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Popular Name: (2R)-1-[[2-(2,4-dimethoxy-3-methyl-phenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2R)-1-[[2-(2,4-dimethoxy-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) 2.40 5.18 -48.96 2 7 1 78 374.461 5 ↓
Hi High (pH 8-9.5) 2.40 3.2 -15.14 1 7 0 77 373.453 5 ↓

Analogs

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Popular Name: (2S)-1-[[2-(3-chlorophenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2S)-1-[[2-(3-chlorophenyl)-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 5.5 -48.17 2 5 1 60 334.827 3 ↓
Hi High (pH 8-9.5) 2.63 3.49 -12.77 1 5 0 58 333.819 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[2-(3-chlorophenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2R)-1-[[2-(3-chlorophenyl)-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 4.8 -45.45 2 5 1 60 334.827 3 ↓
Hi High (pH 8-9.5) 2.63 2.83 -10.7 1 5 0 58 333.819 3 ↓

Analogs

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Popular Name: (2S)-1-[[2-(3,5-difluorophenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2S)-1-[[2-(3,5-difluorophenyl)-…

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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) 2.23 5.12 -49.21 2 5 1 60 336.362 3 ↓
Hi High (pH 8-9.5) 2.23 3.12 -12.25 1 5 0 58 335.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[2-(3,5-difluorophenyl)-5-methyl-oxazol-4-yl]methyl]-2-methyl-1,4-diazepan-5-one (2R)-1-[[2-(3,5-difluorophenyl)-…

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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) 2.23 4.43 -45.73 2 5 1 60 336.362 3 ↓
Hi High (pH 8-9.5) 2.23 2.45 -9.55 1 5 0 58 335.354 3 ↓

Parameters Provided:

ring.id = 448073
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 = 448073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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