UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone [4-[(2-fluorophenyl)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) 3.07 8.66 -41.19 2 4 1 45 329.395 3 ↓
Hi High (pH 8-9.5) 3.07 7.63 -57.54 0 4 -1 47 327.379 3 ↓
Mid Mid (pH 6-8) 3.07 6.8 -11.97 1 4 0 44 328.387 3 ↓

Analogs

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Popular Name: (2-chloro-4-fluoro-phenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (2-chloro-4-fluoro-phenyl)-[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) 3.29 10.9 -46.01 1 4 1 34 377.867 4 ↓
Hi High (pH 8-9.5) 3.29 9.06 -10.95 0 4 0 33 376.859 4 ↓

Analogs

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Popular Name: 4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 4-[[4-(2-fluorobenzoyl)-1,4-diaz…

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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) 2.34 11.46 -55.09 1 4 1 49 338.406 3 ↓
Mid Mid (pH 6-8) 2.34 9.63 -15.53 0 4 0 47 337.398 3 ↓

Analogs

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Popular Name: 4-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 4-[[4-(2-bromobenzoyl)-1,4-diaze…

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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) 2.98 12.04 -52.69 1 4 1 49 399.312 3 ↓

Analogs

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Popular Name: 4-[[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 4-[[4-(4-bromobenzoyl)-1,4-diaze…

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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) 3.03 12.09 -54.25 1 4 1 49 399.312 3 ↓

Analogs

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Popular Name: 4-[[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 4-[[4-(3,5-dimethoxybenzoyl)-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) 2.26 9.89 -58.59 1 6 1 67 380.468 5 ↓

Analogs

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Popular Name: N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxy-phenyl]acetamide N-[3-(4-benzyl-1,4-diazepane-1-c…

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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) 2.15 7.55 -46.37 3 6 1 74 368.457 4 ↓
Hi High (pH 8-9.5) 2.15 5.65 -14.75 2 6 0 73 367.449 4 ↓

Analogs

21957047
21957047
27389669
27389669

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone (4-benzyl-1,4-diazepan-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) 3.31 12 -42.69 1 3 1 25 363.403 4 ↓
Hi High (pH 8-9.5) 3.31 10.17 -13.02 0 3 0 24 362.395 4 ↓

Analogs

6741803
6741803

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone (4-benzyl-1,4-diazepan-1-yl)-[3-…

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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) 3.34 12.05 -44.49 1 3 1 25 363.403 4 ↓
Hi High (pH 8-9.5) 3.34 10.23 -11 0 3 0 24 362.395 4 ↓

Analogs

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[3-(difluoromethoxy)phenyl]methanone (4-benzyl-1,4-diazepan-1-yl)-[3-…

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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) 3.06 10.64 -44.57 1 4 1 34 361.412 5 ↓
Hi High (pH 8-9.5) 3.06 8.82 -11.64 0 4 0 33 360.404 5 ↓

Analogs

105860
105860

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(3,5-dimethylphenyl)methanone (4-benzyl-1,4-diazepan-1-yl)-(3,…

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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) 3.29 12.31 -41.2 1 3 1 25 323.46 3 ↓
Hi High (pH 8-9.5) 3.29 10.43 -9.54 0 3 0 24 322.452 3 ↓

Analogs

44859763
44859763
41844020
41844020
13323031
13323031

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2-chloro-6-fluoro-phenyl)methanone (4-benzyl-1,4-diazepan-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) 3.21 11.59 -41.67 1 3 1 25 347.841 3 ↓
Hi High (pH 8-9.5) 3.21 9.77 -11.17 0 3 0 24 346.833 3 ↓

Analogs

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Popular Name: 4-[[4-(2-chloro-6-fluoro-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile 4-[[4-(2-chloro-6-fluoro-benzoyl…

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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) 2.97 12.06 -53.22 1 4 1 49 372.851 3 ↓
Hi High (pH 8-9.5) 2.97 10.18 -14.07 0 4 0 47 371.843 3 ↓

Analogs

22215969
22215969
37037754
37037754
37037975
37037975

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2,3-dimethylphenyl)methanone (4-benzyl-1,4-diazepan-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) 3.27 12.22 -40.64 1 3 1 25 323.46 3 ↓
Hi High (pH 8-9.5) 3.27 10.34 -8.76 0 3 0 24 322.452 3 ↓

Analogs

21954492
21954492
36800887
36800887

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2,4-difluorophenyl)methanone (4-benzyl-1,4-diazepan-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) 2.72 11.19 -44.19 1 3 1 25 331.386 3 ↓
Hi High (pH 8-9.5) 2.72 9.36 -11.41 0 3 0 24 330.378 3 ↓

Analogs

20502220
20502220
22144778
22144778
37037741
37037741

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2,4-dimethylphenyl)methanone (4-benzyl-1,4-diazepan-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) 3.29 12.36 -40.57 1 3 1 25 323.46 3 ↓
Hi High (pH 8-9.5) 3.29 10.49 -8.42 0 3 0 24 322.452 3 ↓

Analogs

36800893
36800893

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2-chloro-4-fluoro-phenyl)methanone (4-benzyl-1,4-diazepan-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) 3.23 11.6 -42.69 1 3 1 25 347.841 3 ↓
Hi High (pH 8-9.5) 3.23 9.78 -9.43 0 3 0 24 346.833 3 ↓

Analogs

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[2-(difluoromethoxy)phenyl]methanone (4-benzyl-1,4-diazepan-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) 3.58 10.97 -44.44 1 4 1 34 361.412 5 ↓
Hi High (pH 8-9.5) 3.58 9.14 -12.7 0 4 0 33 360.404 5 ↓

Parameters Provided:

ring.id = 39296
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 = 39296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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