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Analogs

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Popular Name: (6S,6aS)-6-(3,4-difluorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-on (6S,6aS)-6-(3,4-difluorophenyl)-…

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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) 4.56 8.43 -7.13 1 3 0 41 354.4 1 ↓

Analogs

5092335
5092335

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Popular Name: (6R,6aS)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6R,6aS)-9,9-dimethyl-5-propanoy…

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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) 2.84 9.67 -18.06 0 5 0 63 375.472 2 ↓
Lo Low (pH 4.5-6) 2.84 9.95 -45.54 1 5 1 64 376.48 2 ↓

Analogs

5092335
5092335

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Popular Name: (6R,6aR)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6R,6aR)-9,9-dimethyl-5-propanoy…

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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) 2.84 8.85 -10.53 0 5 0 63 375.472 2 ↓
Lo Low (pH 4.5-6) 2.84 9.16 -37.27 1 5 1 64 376.48 2 ↓

Analogs

5092335
5092335

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Popular Name: (6S,6aS)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6S,6aS)-9,9-dimethyl-5-propanoy…

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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) 2.84 8.86 -10.52 0 5 0 63 375.472 2 ↓
Lo Low (pH 4.5-6) 2.84 9.16 -36.97 1 5 1 64 376.48 2 ↓

Analogs

5092335
5092335

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-9,9-dimethyl-5-propanoyl-6-(3-pyridyl)-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (6S,6aR)-9,9-dimethyl-5-propanoy…

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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) 2.84 9.68 -17.51 0 5 0 63 375.472 2 ↓
Lo Low (pH 4.5-6) 2.84 9.96 -44.86 1 5 1 64 376.48 2 ↓

Analogs

9007695
9007695

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Popular Name: (6R,6aS)-5-benzoyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,10-tetrahydrobenzo[c][1,5]benzodiazepin-7 (6R,6aS)-5-benzoyl-9,9-dimethyl-…

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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) 6.49 -0.7 -19.37 0 5 0 58 480.608 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-6-(2,4-dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,6a,8,10-tetrahydrobenzo[c][ (6S,6aS)-6-(2,4-dichlorophenyl)-…

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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) 6.08 11.02 -9.48 0 4 0 50 483.317 2 ↓

Analogs

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Popular Name: (6S,6aR,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(p-tolyl)-6a,8,9,10-tetrahydro-6H-benzo[c][1,5]benzodiaze (6S,6aR,9R)-5-benzoyl-6-(3-fluor…

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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) 7.08 17.48 -18.11 0 4 0 50 502.589 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR,9S)-5-benzoyl-6-(3-fluorophenyl)-9-(p-tolyl)-6a,8,9,10-tetrahydro-6H-benzo[c][1,5]benzodiaze (6S,6aR,9S)-5-benzoyl-6-(3-fluor…

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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) 7.08 16.47 -11.53 0 4 0 50 502.589 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(4-chlorophenyl)-7-keto-9,9-dimethyl-N-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzodiaze (6S,6aR)-6-(4-chlorophenyl)-7-ke…

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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 15.39 -10.48 1 4 0 45 488.056 4 ↓

Analogs

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Popular Name: hexanoyl-(p-tolyl)-(3-pyridyl)BLAHone hexanoyl-(p-tolyl)-(3-pyridyl)BL…

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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 13.71 -13.12 0 5 0 63 479.624 6 ↓
Lo Low (pH 4.5-6) 5.77 13.78 -35.17 1 5 1 64 480.632 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6a,8,9,10-tetrahydro-6 (6S,6aS,9R)-6-(3-methoxyphenyl)-…

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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 11.03 -10.81 0 6 0 68 522.523 5 ↓

Analogs

2785007
2785007
5092404
5092404
5092407
5092407
9428254
9428254
9428255
9428255

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9S)-6-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro (6R,6aS,9S)-6-(4-tert-butylpheny…

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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) 7.41 0.62 -19.46 0 5 0 58 520.673 5 ↓

Analogs

5092404
5092404
5092407
5092407
9428254
9428254
9428255
9428255
9428256
9428256

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9R)-6-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro (6R,6aS,9R)-6-(4-tert-butylpheny…

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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) 7.41 0.07 -18.44 0 5 0 58 520.673 5 ↓

Analogs

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Popular Name: 4-[(6S,6aR,9R)-9-(4-tert-butylphenyl)-7-keto-5-propionyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzod 4-[(6S,6aR,9R)-9-(4-tert-butylph…

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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) 6.86 16.96 -20.38 0 6 0 76 536.672 6 ↓

Parameters Provided:

ring.id = 42500
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 = 42500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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