UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4,6-dimethyl-3-pyridyl)-[(3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]methanone (4,6-dimethyl-3-pyridyl)-[(3R)-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) 3.32 11.87 -45 1 4 1 38 384.519 4 ↓
Hi High (pH 8-9.5) 3.32 9.65 -9.02 0 4 0 36 383.511 4 ↓

Analogs

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Popular Name: (4,6-dimethyl-3-pyridyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]methanone (4,6-dimethyl-3-pyridyl)-[(3S)-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) 3.32 11.9 -44.63 1 4 1 38 384.519 4 ↓
Hi High (pH 8-9.5) 3.32 9.67 -9.01 0 4 0 36 383.511 4 ↓

Analogs

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Popular Name: [(3R)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]-[2-(methylamino)-3-pyridyl]methanone [(3R)-4-[(4-fluorophenyl)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) 2.65 10.84 -45.71 2 5 1 50 385.507 5 ↓
Hi High (pH 8-9.5) 2.65 8.6 -10.25 1 5 0 48 384.499 5 ↓
Lo Low (pH 4.5-6) 2.65 11.21 -90.58 3 5 2 51 386.515 5 ↓

Analogs

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Popular Name: [(3S)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl]-[2-(methylamino)-3-pyridyl]methanone [(3S)-4-[(4-fluorophenyl)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) 2.65 10.81 -45.97 2 5 1 50 385.507 5 ↓
Hi High (pH 8-9.5) 2.65 8.59 -10.33 1 5 0 48 384.499 5 ↓
Lo Low (pH 4.5-6) 2.65 11.18 -90.87 3 5 2 51 386.515 5 ↓

Analogs

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Popular Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridyl]methanone [4-[(4-methoxyphenyl)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) 2.25 9.59 -50.43 1 5 1 47 394.417 5 ↓

Analogs

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Popular Name: [4-(3,4-dichlorobenzyl)-1,4-diazepan-4-ium-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridyl]methanone [4-(3,4-dichlorobenzyl)-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) 3.87 2.62 -58.85 1 4 1 37 447.308 4 ↓

Analogs

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Popular Name: [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thioxo-1H-pyridin-3-yl)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) 2.03 9.85 -59.85 1 4 0 38 345.443 3 ↓
Mid Mid (pH 6-8) 1.30 10.28 -46.2 2 4 1 41 346.451 3 ↓
Mid Mid (pH 6-8) 2.03 7.99 -61.79 0 4 -1 36 344.435 3 ↓

Analogs

37038540
37038540
37038804
37038804
37038805
37038805

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(3-pyridyl)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) 1.23 9.28 -43.88 1 4 1 38 296.394 3 ↓
Hi High (pH 8-9.5) 1.23 7.45 -10.82 0 4 0 36 295.386 3 ↓

Analogs

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[6-(isopropylamino)-3-pyridyl]methanone (4-benzyl-1,4-diazepan-1-yl)-[6-…

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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) 2.10 10.34 -43.15 2 5 1 50 353.49 5 ↓

Analogs

39263483
39263483
40120313
40120313
40120318
40120318
40121099
40121099
44909213
44909213

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridyl]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) 2.50 9.52 -45.05 1 5 1 47 394.417 6 ↓

Analogs

32848474
32848474

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2-propylsulfanyl-3-pyridyl)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) 2.99 12.08 -43.01 1 4 1 38 370.542 6 ↓

Analogs

32848474
32848474

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(2-ethylsulfanyl-3-pyridyl)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) 2.49 11.3 -43.1 1 4 1 38 356.515 5 ↓

Analogs

44896860
44896860
58162766
58162766
58162896
58162896
58341234
58341234

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Popular Name: (4-benzyl-1,4-diazepan-1-yl)-(6-ethoxy-3-pyridyl)methanone (4-benzyl-1,4-diazepan-1-yl)-(6-…

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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) 2.00 8.65 -44.32 1 5 1 47 340.447 5 ↓

Parameters Provided:

ring.id = 25663
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 = 25663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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