UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(azepan-1-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone 1-(azepan-1-yl)-2-(3,5-dimethylp…

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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) 1.59 6.83 -14.19 0 4 0 38 235.331 2 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[2-(azepan-1-yl)-2-oxo-ethyl]-…

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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) 1.31 6.58 -18.43 0 5 0 55 263.341 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]ethanone 1-(azepan-1-yl)-2-[4-(hydroxymet…

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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) 0.86 4.03 -17.59 1 5 0 58 265.357 3 ↓

Analogs

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Popular Name: 2-[4-(aminomethyl)-3,5-dimethyl-pyrazol-1-yl]-1-(azepan-1-yl)ethanone 2-[4-(aminomethyl)-3,5-dimethyl-…

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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) 0.71 4.75 -49.62 3 5 1 66 265.381 3 ↓
Hi High (pH 8-9.5) 0.71 4.35 -14.61 2 5 0 64 264.373 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]ethanone 1-(azepan-1-yl)-2-[3,5-dimethyl-…

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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 6.62 -44.54 2 5 1 55 279.408 4 ↓
Hi High (pH 8-9.5) 1.08 5.17 -13.8 1 5 0 50 278.4 4 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[4-(ethylaminomethyl)-3,5-dimethyl-pyrazol-1-yl]ethanone 1-(azepan-1-yl)-2-[4-(ethylamino…

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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) 1.46 7.52 -43.27 2 5 1 55 293.435 5 ↓
Hi High (pH 8-9.5) 1.46 6.15 -12.85 1 5 0 50 292.427 5 ↓

Analogs

32648170
32648170
32648172
32648172
32648174
32648174
32648176
32648176
2777586
2777586

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Popular Name: (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2S)-1-(azepan-1-yl)-2-[5-methyl…

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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) 2.87 3.3 -16.34 0 4 0 38 303.328 3 ↓

Analogs

32648170
32648170
32648172
32648172
32648174
32648174
32648176
32648176
2777586
2777586

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Popular Name: (2R)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (2R)-1-(azepan-1-yl)-2-[5-methyl…

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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) 2.87 3.26 -16.28 0 4 0 38 303.328 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-(4-bromo-3-nitro-pyrazol-1-yl)ethanone 1-(azepan-1-yl)-2-(4-bromo-3-nit…

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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) 1.97 8.04 -21.05 0 7 0 84 331.17 3 ↓

Parameters Provided:

ring.id = 52340
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 = 52340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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