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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrrolidin-3-yl]methanamine [(3S)-1-methyl-3-(1,3,4,5-tetrah…

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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) 1.28 4.19 -43.55 3 3 1 34 260.405 2 ↓
Mid Mid (pH 6-8) 1.28 5.64 -110.3 4 3 2 35 261.413 2 ↓
Lo Low (pH 4.5-6) 1.28 5.89 -119.23 4 3 2 35 261.413 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrrolidin-3-yl]methanamine [(3R)-1-methyl-3-(1,3,4,5-tetrah…

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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) 1.28 2.79 -42.39 3 3 1 34 260.405 2 ↓
Mid Mid (pH 6-8) 1.28 5.57 -125.27 4 3 2 35 261.413 2 ↓
Lo Low (pH 4.5-6) 1.28 4.47 -119.31 4 3 2 35 261.413 2 ↓

Analogs

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Popular Name: [(3S)-1-isopropyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrrolidin-3-yl]methanamine [(3S)-1-isopropyl-3-(1,3,4,5-tet…

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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) 1.95 4.11 -42.84 3 3 1 34 288.459 3 ↓
Mid Mid (pH 6-8) 1.95 6.63 -112.17 4 3 2 35 289.467 3 ↓
Lo Low (pH 4.5-6) 1.95 8.22 -232.33 5 3 3 37 290.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-isopropyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrrolidin-3-yl]methanamine [(3R)-1-isopropyl-3-(1,3,4,5-tet…

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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) 1.95 4.42 -43.83 3 3 1 34 288.459 3 ↓
Mid Mid (pH 6-8) 1.95 6.76 -112.73 4 3 2 35 289.467 3 ↓
Lo Low (pH 4.5-6) 1.95 8.48 -233.18 5 3 3 37 290.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-pyrrolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3R)-pyrrolidin-3-yl]-1,3,4,5…

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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) 2.16 5.87 -33.19 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 2.16 7.3 -111.92 3 2 2 21 218.344 1 ↓
Lo Low (pH 4.5-6) 2.16 5.3 -39.8 2 2 1 20 217.336 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-pyrrolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3S)-pyrrolidin-3-yl]-1,3,4,5…

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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) 2.16 5.92 -33.06 2 2 1 16 217.336 1 ↓
Lo Low (pH 4.5-6) 2.16 5.32 -40.59 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 2.16 7.34 -111.69 3 2 2 21 218.344 1 ↓

Parameters Provided:

ring.id = 314513
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 = 314513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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