UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-1-(azepan-1-yl)-2-phenyl-propan-1-one (2R)-2-amino-1-(azepan-1-yl)-2-p…

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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) 2.52 5.78 -6.42 2 3 0 46 246.354 2 ↓
Mid Mid (pH 6-8) 2.52 5.98 -47.28 3 3 1 48 247.362 2 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(azepan-1-yl)-2-phenyl-propan-1-one (2S)-2-amino-1-(azepan-1-yl)-2-p…

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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) 2.52 6.39 -7.21 2 3 0 46 246.354 2 ↓
Mid Mid (pH 6-8) 2.52 6.63 -47.26 3 3 1 48 247.362 2 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-chloro-2-(4-propoxyphenyl)ethanone (2S)-1-(azepan-1-yl)-2-chloro-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) 4.20 9.85 -9.47 0 3 0 30 309.837 5 ↓

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-chloro-2-(4-propoxyphenyl)ethanone (2R)-1-(azepan-1-yl)-2-chloro-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) 4.20 9.89 -9.09 0 3 0 30 309.837 5 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-chloro-2-(3-propoxyphenyl)ethanone (2S)-1-(azepan-1-yl)-2-chloro-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) 4.17 9.84 -7.74 0 3 0 30 309.837 5 ↓

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-chloro-2-(3-propoxyphenyl)ethanone (2R)-1-(azepan-1-yl)-2-chloro-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) 4.17 9.88 -7.51 0 3 0 30 309.837 5 ↓

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-methoxy-2-phenyl-ethanone (2R)-1-(azepan-1-yl)-2-methoxy-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) 2.64 8.24 -11.19 0 3 0 30 247.338 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-methoxy-2-phenyl-ethanone (2S)-1-(azepan-1-yl)-2-methoxy-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) 2.64 8.18 -10.99 0 3 0 30 247.338 3 ↓

Analogs

12027238
12027238

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Popular Name: 1H-azepine, hexahydro-1-[2-[4-(2-methylpropyl)phenyl]-1-oxopropyl]- 1H-azepine, hexahydro-1-[2-[4-(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) 4.98 11.45 -7.71 0 2 0 20 287.447 4 ↓

Analogs

12027235
12027235

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Popular Name: 1H-azepine, hexahydro-1-[2-[4-(2-methylpropyl)phenyl]-1-oxopropyl]- 1H-azepine, hexahydro-1-[2-[4-(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) 4.98 11.51 -7.9 0 2 0 20 287.447 4 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone 1-(azepan-1-yl)-2-[4-(trifluorom…

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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 9.43 -9.04 0 2 0 20 285.309 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)ethanone 1-(azepan-1-yl)-2-(2,4-dimethoxy…

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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) 2.92 7.09 -10.9 0 4 0 39 277.364 4 ↓

Analogs

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Popular Name: (2S,3R)-1-(azepan-1-yl)-3-methyl-2-phenyl-pentan-1-one (2S,3R)-1-(azepan-1-yl)-3-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) 4.77 10.18 -7.11 0 2 0 20 273.42 4 ↓

Analogs

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Popular Name: 1-[(4R)-4-propylazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(4R)-4-propylazepan-1-yl]-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) 3.76 9.57 -14.12 0 5 0 48 349.471 7 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[4-(difluoromethoxy)phenyl]ethanone 1-(azepan-1-yl)-2-[4-(difluorome…

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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) 3.50 8.01 -11.85 0 3 0 30 283.318 4 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-(2-methoxy-5-methyl-phenyl)ethanone 1-(azepan-1-yl)-2-(2-methoxy-5-m…

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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) 3.31 8.46 -9.61 0 3 0 30 261.365 3 ↓

Analogs

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Popular Name: 1-[(4R)-4-methylazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(4R)-4-methylazepan-1-yl]-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) 2.52 8.16 -14.22 0 5 0 48 321.417 5 ↓

Analogs

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Popular Name: (2R)-2-methoxy-1-[(4R)-4-methylazepan-1-yl]-2-phenyl-ethanone (2R)-2-methoxy-1-[(4R)-4-methyla…

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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) 2.65 8.82 -11.22 0 3 0 30 261.365 3 ↓

Analogs

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Popular Name: 1-(azepan-1-yl)-2-(5-chloro-2-methoxy-phenyl)ethanone 1-(azepan-1-yl)-2-(5-chloro-2-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) 3.54 8.3 -9.09 0 3 0 30 281.783 3 ↓

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-chloro-2-(3,4-dimethoxyphenyl)ethanone (2S)-1-(azepan-1-yl)-2-chloro-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) 2.91 8.03 -10.98 0 4 0 39 311.809 4 ↓

Analogs

30141
30141

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Popular Name: (2R)-1-(azepan-1-yl)-2-chloro-2-(3,4-dimethoxyphenyl)ethanone (2R)-1-(azepan-1-yl)-2-chloro-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) 2.91 8.06 -10.67 0 4 0 39 311.809 4 ↓

Parameters Provided:

ring.id = 30402
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 = 30402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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