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Analogs

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Popular Name: 1-cyclohexyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-cyclohexyl-2,3,4,5-tetrahydro-…

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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) 3.32 7.79 -39.34 2 2 1 20 231.363 1 ↓

Analogs

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Popular Name: 1-[(1S,3R)-3-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,3R)-3-methylcyclohexyl]-2…

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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) 3.32 8.41 -39.41 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1S,3S)-3-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,3S)-3-methylcyclohexyl]-2…

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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) 3.32 7.85 -39.4 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1R,3R)-3-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,3R)-3-methylcyclohexyl]-2…

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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) 3.32 7.86 -39.45 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1R,3S)-3-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,3S)-3-methylcyclohexyl]-2…

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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) 3.32 8.41 -39.47 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: (3S)-3,9-dimethyl-1-[(1R,3S)-3-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (3S)-3,9-dimethyl-1-[(1R,3S)-3-m…

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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) 4.05 9.69 -36.07 2 2 1 20 273.444 1 ↓

Analogs

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Popular Name: 1-(4-methylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(4-methylcyclohexyl)-2,3,4,5-t…

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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) 3.09 8.41 -39.42 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1S,2R)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,2R)-2-methylcyclohexyl]-2…

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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) 3.56 7.32 -40.06 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1S,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,2S)-2-methylcyclohexyl]-2…

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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) 3.56 8.63 -39.47 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1R,2R)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,2R)-2-methylcyclohexyl]-2…

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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) 3.56 8.78 -39.31 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(1R,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,2S)-2-methylcyclohexyl]-2…

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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) 3.56 7.75 -39.47 2 2 1 20 245.39 1 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(2S,6R)-2,6-dimethylcyclohexy…

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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) 3.80 8.44 -40.11 2 2 1 20 259.417 1 ↓

Analogs

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Popular Name: 1-[(2S,6S)-2,6-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(2S,6S)-2,6-dimethylcyclohexy…

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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) 3.80 8.49 -39.94 2 2 1 20 259.417 1 ↓

Analogs

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Popular Name: 1-[(2R,6R)-2,6-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(2R,6R)-2,6-dimethylcyclohexy…

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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) 3.80 8.31 -39.34 2 2 1 20 259.417 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)cyclohexanol (1S,2R)-2-(2,3,4,5-tetrahydro-1,…

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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) 2.17 4.05 -40.87 3 3 1 40 247.362 1 ↓
Hi High (pH 8-9.5) 2.17 2.79 -4.55 2 3 0 35 246.354 1 ↓

Analogs

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Popular Name: (1S,2S)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)cyclohexanol (1S,2S)-2-(2,3,4,5-tetrahydro-1,…

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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) 2.17 4.95 -35.53 3 3 1 40 247.362 1 ↓
Hi High (pH 8-9.5) 2.17 3.69 -3.49 2 3 0 35 246.354 1 ↓

Analogs

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Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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) 2.55 6.8 -42.96 2 3 1 29 261.389 2 ↓

Analogs

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Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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) 2.55 6.2 -42.44 2 3 1 29 261.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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) 2.55 6.28 -42.39 2 3 1 29 261.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,3S)-3-methoxycyclohexyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R,3S)-3-methoxycyclohexyl]-…

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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) 2.55 6.8 -40.61 2 3 1 29 261.389 2 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 151068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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