UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1H-azepine, 1-[(cyclohexylmethylamino)acetyl]hexahydro- 1H-azepine, 1-[(cyclohexylmethyl…

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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) 3.01 9.18 -34.88 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 3.01 6.95 -6.7 0 3 0 24 252.402 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1S,2R,4R)-2…

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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) 3.02 8.77 -38.28 2 3 1 37 267.437 3 ↓
Hi High (pH 8-9.5) 3.02 7.95 -6.32 1 3 0 32 266.429 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1S,2R,4S)-2…

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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) 3.02 8.36 -39.52 2 3 1 37 267.437 3 ↓
Hi High (pH 8-9.5) 3.02 7.32 -6.22 1 3 0 32 266.429 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1R,2R,4R)-2…

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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) 3.02 8.56 -38.82 2 3 1 37 267.437 3 ↓
Hi High (pH 8-9.5) 3.02 7.59 -6.31 1 3 0 32 266.429 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1R,2R,4S)-2…

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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) 3.02 8.34 -38.95 2 3 1 37 267.437 3 ↓
Hi High (pH 8-9.5) 3.02 7.37 -6.25 1 3 0 32 266.429 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1S,2R,…

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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) 3.35 9.09 -34.95 2 3 1 37 281.464 3 ↓
Hi High (pH 8-9.5) 3.35 8.45 -6.79 1 3 0 32 280.456 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1S,2R,…

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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) 3.35 8.67 -36.16 2 3 1 37 281.464 3 ↓
Hi High (pH 8-9.5) 3.35 7.85 -6.74 1 3 0 32 280.456 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1R,2R,…

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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) 3.35 8.88 -37.01 2 3 1 37 281.464 3 ↓
Hi High (pH 8-9.5) 3.35 8.08 -7.12 1 3 0 32 280.456 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1R,2R,…

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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) 3.35 8.66 -36.78 2 3 1 37 281.464 3 ↓
Hi High (pH 8-9.5) 3.35 7.85 -7.12 1 3 0 32 280.456 3 ↓

Analogs

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Popular Name: 2-[3-aminopropyl(cyclohexyl)amino]-1-(azepan-1-yl)ethanone 2-[3-aminopropyl(cyclohexyl)amin…

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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) 2.09 5.75 -50.92 3 4 1 51 296.479 6 ↓
Mid Mid (pH 6-8) 2.09 7.18 -36.26 3 4 1 51 296.479 6 ↓

Analogs

34937727
34937727
34937728
34937728

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Popular Name: (2S)-1-(azepan-1-yl)-2-[(4-propylcyclohexyl)amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[(4-propy…

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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) 4.11 9.88 -36.19 2 3 1 37 295.491 5 ↓

Analogs

34937727
34937727
34937728
34937728

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Popular Name: (2R)-1-(azepan-1-yl)-2-[(4-propylcyclohexyl)amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[(4-propy…

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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) 4.11 9.87 -35.88 2 3 1 37 295.491 5 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[(4-propylcyclohexyl)amino]ethanone 1-(azepan-1-yl)-2-[(4-propylcycl…

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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) 3.78 9.3 -39.96 2 3 1 37 281.464 5 ↓
Hi High (pH 8-9.5) 3.78 8.13 -6.52 1 3 0 32 280.456 5 ↓

Parameters Provided:

ring.id = 496759
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 = 496759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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