UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-4-methyl-pentanamide N-[[1,3-dimethyl-5-(4-methyl-1,4…

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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) 1.73 8.95 -40.96 2 6 1 55 336.504 6 ↓
Hi High (pH 8-9.5) 1.73 6.94 -8.55 1 6 0 53 335.496 6 ↓
Mid Mid (pH 6-8) 1.73 9.09 -86.2 3 6 2 56 337.512 6 ↓

Analogs

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Popular Name: N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-butanamide N-[[1,3-dimethyl-5-(4-methyl-1,4…

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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) 1.78 8.79 -40.45 2 6 1 55 336.504 5 ↓
Hi High (pH 8-9.5) 1.78 6.77 -7.23 1 6 0 53 335.496 5 ↓
Mid Mid (pH 6-8) 1.78 8.92 -85.91 3 6 2 56 337.512 5 ↓

Analogs

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Popular Name: N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-2-ethyl-butanamide N-[[1,3-dimethyl-5-(4-methyl-1,4…

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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) 1.93 8.6 -44.81 2 6 1 55 336.504 6 ↓
Hi High (pH 8-9.5) 1.93 6.23 -7.8 1 6 0 53 335.496 6 ↓
Mid Mid (pH 6-8) 1.93 8.38 -93.11 3 6 2 56 337.512 6 ↓

Analogs

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Popular Name: N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-2,2-dimethyl-propanamide N-[[1,3-dimethyl-5-(4-methyl-1,4…

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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) 1.84 8.13 -40.71 2 6 1 55 322.477 4 ↓
Hi High (pH 8-9.5) 1.84 6.12 -8.5 1 6 0 53 321.469 4 ↓
Mid Mid (pH 6-8) 1.84 8.26 -86.1 3 6 2 56 323.485 4 ↓

Analogs

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Popular Name: (2R)-N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-2-methyl-butanamide (2R)-N-[[1,3-dimethyl-5-(4-methy…

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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) 1.43 7.87 -45.41 2 6 1 55 322.477 5 ↓
Hi High (pH 8-9.5) 1.43 5.85 -7.82 1 6 0 53 321.469 5 ↓
Mid Mid (pH 6-8) 1.43 8 -92.78 3 6 2 56 323.485 5 ↓

Analogs

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Popular Name: (2S)-N-[[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methyl]-2-methyl-butanamide (2S)-N-[[1,3-dimethyl-5-(4-methy…

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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) 1.43 7.87 -45.45 2 6 1 55 322.477 5 ↓
Hi High (pH 8-9.5) 1.43 5.85 -7.83 1 6 0 53 321.469 5 ↓
Mid Mid (pH 6-8) 1.43 8 -92.68 3 6 2 56 323.485 5 ↓

Parameters Provided:

ring.id = 398527
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 = 398527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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