UCSF
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Analogs

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Popular Name: [(3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-(3,5-dihydro-2H-1,4-benz…

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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) 0.64 2.12 -48.78 3 4 1 43 262.377 2 ↓
Mid Mid (pH 6-8) 0.64 3.17 -38.79 3 4 1 43 262.377 2 ↓
Mid Mid (pH 6-8) 0.64 3.84 -111.59 4 4 2 45 263.385 2 ↓

Analogs

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Popular Name: [(3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-methyl-pyrrolidin-3-yl]methanamine [(3R)-3-(3,5-dihydro-2H-1,4-benz…

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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) 0.64 1.1 -49.88 3 4 1 43 262.377 2 ↓
Mid Mid (pH 6-8) 0.64 3.25 -35.41 3 4 1 43 262.377 2 ↓
Mid Mid (pH 6-8) 0.64 3.59 -123.06 4 4 2 45 263.385 2 ↓

Analogs

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Popular Name: [(3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3S)-3-(3,5-dihydro-2H-1,4-benz…

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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) 1.31 2.29 -47.38 3 4 1 43 290.431 3 ↓
Mid Mid (pH 6-8) 1.31 4.7 -113.72 4 4 2 45 291.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3R)-3-(3,5-dihydro-2H-1,4-benz…

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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) 1.31 2.39 -50.71 3 4 1 43 290.431 3 ↓
Mid Mid (pH 6-8) 1.31 4.81 -123.93 4 4 2 45 291.439 3 ↓

Analogs

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Popular Name: 4-[(3R)-pyrrolidin-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3R)-pyrrolidin-3-yl]-3,5-dih…

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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) 1.52 3.37 -42.83 2 3 1 29 219.308 1 ↓
Hi High (pH 8-9.5) 1.52 2.13 -3.89 1 3 0 24 218.3 1 ↓
Hi High (pH 8-9.5) 1.52 4.12 -34.02 2 3 1 26 219.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-pyrrolidin-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3S)-pyrrolidin-3-yl]-3,5-dih…

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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) 1.52 3.57 -42.74 2 3 1 29 219.308 1 ↓
Hi High (pH 8-9.5) 1.52 4.16 -33.7 2 3 1 26 219.308 1 ↓
Hi High (pH 8-9.5) 1.52 2.15 -4.38 1 3 0 24 218.3 1 ↓

Parameters Provided:

ring.id = 333255
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 = 333255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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