UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentyl]methanamine [(1R,2R)-2-(1,3,4,5-tetrahydro-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) 2.32 6.38 -41.44 3 2 1 31 245.39 2 ↓
Mid Mid (pH 6-8) 2.32 7.44 -111 4 2 2 32 246.398 2 ↓

Analogs

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Popular Name: [(1R,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentyl]methanamine [(1R,2S)-2-(1,3,4,5-tetrahydro-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) 2.32 5.38 -44.18 3 2 1 31 245.39 2 ↓
Mid Mid (pH 6-8) 2.32 7.62 -112.69 4 2 2 32 246.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentyl]methanamine [1-(1,3,4,5-tetrahydro-2-benzaze…

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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) 2.53 7.56 -118.15 4 2 2 32 246.398 2 ↓
Mid Mid (pH 6-8) 2.53 5.68 -47.81 3 2 1 31 245.39 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanamine (1S,2R)-2-(1,3,4,5-tetrahydro-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) 2.01 7.45 -29.32 3 2 1 30 231.363 1 ↓
Lo Low (pH 4.5-6) 2.01 7.78 -116.44 4 2 2 32 232.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanamine (1S,2S)-2-(1,3,4,5-tetrahydro-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) 2.01 6.89 -31.37 3 2 1 30 231.363 1 ↓
Lo Low (pH 4.5-6) 2.01 7 -120.23 4 2 2 32 232.371 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanecarbonitrile (1S,2R)-2-(1,3,4,5-tetrahydro-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) 3.30 8.2 -8.03 0 2 0 27 240.35 1 ↓
Mid Mid (pH 6-8) 3.30 9.55 -38.84 1 2 1 28 241.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanecarbonitrile (1S,2S)-2-(1,3,4,5-tetrahydro-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) 3.30 7.99 -5.33 0 2 0 27 240.35 1 ↓
Mid Mid (pH 6-8) 3.30 10 -41.37 1 2 1 28 241.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanol (1S,2R)-2-(1,3,4,5-tetrahydro-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 7.21 -30.26 2 2 1 25 232.347 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanol (1S,2S)-2-(1,3,4,5-tetrahydro-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 6.69 -30.63 2 2 1 25 232.347 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanecarboxylic (1S,2R)-2-(1,3,4,5-tetrahydro-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) 2.76 9.83 -30.91 1 3 0 45 259.349 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclopentanecarboxylic (1S,2S)-2-(1,3,4,5-tetrahydro-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) 2.76 10.19 -41.32 1 3 0 45 259.349 2 ↓

Parameters Provided:

ring.id = 314483
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 = 314483 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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