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Analogs

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Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S,5R)-5-methylpiperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 0.68 2.39 -39.63 3 5 1 58 276.36 1 ↓
Mid Mid (pH 6-8) 0.68 1.24 -8.77 2 5 0 54 275.352 1 ↓

Analogs

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Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S,5S)-5-methylpiperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 0.68 2.6 -48.56 3 5 1 58 276.36 1 ↓
Mid Mid (pH 6-8) 0.68 1.34 -8.69 2 5 0 54 275.352 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2R,5R)-5-methylpiperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 0.68 2.69 -49.11 3 5 1 58 276.36 1 ↓
Mid Mid (pH 6-8) 0.68 1.42 -8.62 2 5 0 54 275.352 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2R,5S)-5-methylpiperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

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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) 0.68 2.48 -44.92 3 5 1 58 276.36 1 ↓
Mid Mid (pH 6-8) 0.68 1.19 -8.69 2 5 0 54 275.352 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-piperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 1.98 -50.92 3 5 1 58 262.333 1 ↓
Mid Mid (pH 6-8) 0.00 0.63 -8.9 2 5 0 54 261.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2R)-piperazin-2-yl]methanone 3,5-dihydro-2H-1,4-benzoxazepin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 1.99 -52.19 3 5 1 58 262.333 1 ↓
Mid Mid (pH 6-8) 0.00 0.62 -9.1 2 5 0 54 261.325 1 ↓

Parameters Provided:

ring.id = 333531
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 = 333531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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