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Analogs

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Popular Name: (6S,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6S,6aS)-6-(3,5-dichloro-2-metho…

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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) 5.77 -0.72 -4.49 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6R,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6R,6aS)-6-(3,5-dichloro-2-metho…

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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) 5.77 0.19 -4.94 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6S,6aS)-5-acetyl-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7-o (6S,6aS)-5-acetyl-6-(3-butoxyphe…

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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) 5.58 11.71 -12.25 1 5 0 59 432.564 5 ↓

Analogs

6783480
6783480
6783483
6783483

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Popular Name: (6R,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6R,6aS)-6-(3-methoxy-4-propoxy-…

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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) 5.03 0.25 -7.97 2 5 0 59 406.526 5 ↓

Analogs

6783480
6783480
6783483
6783483

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Popular Name: (6S,6aR)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6S,6aR)-6-(3-methoxy-4-propoxy-…

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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) 5.03 0.23 -7.95 2 5 0 59 406.526 5 ↓

Analogs

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Popular Name: (6R,6aS)-5-acetyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7- (6R,6aS)-5-acetyl-9,9-dimethyl-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) 5.02 1.81 -12.14 1 5 0 58 418.537 4 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

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Popular Name: (6R,6aS)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6R,6aS)-6-(3-butoxyphenyl)-9,9-…

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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) 5.98 0.05 -6.4 2 4 0 50 390.527 5 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6S,6aR)-6-(3-butoxyphenyl)-9,9-…

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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) 5.98 0.02 -6.36 2 4 0 50 390.527 5 ↓

Analogs

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Popular Name: (6S,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-5-propionyl-6,6a,8,11-tetrahydrobenzo[b][1,5]be (6S,6aS)-6-(3-methoxy-4-propoxy-…

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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) 4.81 11.42 -15.58 1 6 0 68 462.59 6 ↓

Analogs

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Popular Name: (6R,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,5] (6R,6aR)-6-(3-butoxyphenyl)-9,9-…

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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) 6.47 11.71 -13.05 1 5 0 59 486.534 6 ↓

Analogs

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Popular Name: (6R,6aS)-6-[4-(diethylamino)phenyl]-3,9,9-trimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazep (6R,6aS)-6-[4-(diethylamino)phen…

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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) 5.79 0.65 -5.87 2 4 0 44 403.57 4 ↓

Analogs

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Popular Name: (6S,6aR)-6-[4-(diethylamino)phenyl]-3,9,9-trimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazep (6S,6aR)-6-[4-(diethylamino)phen…

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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) 5.79 0.62 -5.2 2 4 0 44 403.57 4 ↓

Parameters Provided:

ring.id = 230776
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 = 230776 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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