UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1490492
1490492

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Popular Name: (3R)-4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic (3R)-4-(4-methoxyphenyl)sulfonyl…

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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) 1.40 10.84 -62.21 0 9 -1 116 495.533 7 ↓

Analogs

1490492
1490492

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Popular Name: (3S)-4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic (3S)-4-(4-methoxyphenyl)sulfonyl…

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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) 1.40 11.07 -67.21 0 9 -1 116 495.533 7 ↓

Analogs

3923786
3923786

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Popular Name: (3R)-1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic (3R)-1-(2-methoxyacetyl)-4-(4-me…

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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) -0.30 7.18 -60.44 0 9 -1 116 433.462 6 ↓

Analogs

3923786
3923786

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Popular Name: (3S)-1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic (3S)-1-(2-methoxyacetyl)-4-(4-me…

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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) -0.30 7.4 -66.41 0 9 -1 116 433.462 6 ↓

Analogs

43132627
43132627

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Popular Name: (3R)-1-(2-chloro-4-pyrazol-1-yl-benzoyl)-N-[2-(dimethylamino)-2-oxo-ethyl]-3-methyl-3,5-dihydro-2H-1 (3R)-1-(2-chloro-4-pyrazol-1-yl-…

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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) 2.67 10.3 -14.17 1 9 0 91 494.983 4 ↓

Analogs

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Popular Name: N-methyl-3-nitro-4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)benzamide N-methyl-3-nitro-4-(1,2,3,5-tetr…

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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) 2.19 7.39 -13.95 2 7 0 90 326.356 3 ↓
Mid Mid (pH 6-8) 2.19 7.69 -60.6 3 7 1 95 327.364 3 ↓

Analogs

27522390
27522390

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Popular Name: N-[[(2R,5S)-5-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3 N-[[(2R,5S)-5-(2-fluorophenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 30 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 30 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 30 0.38 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 4800 0.27 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 30 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 30 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 30 0.38 Binding ≤ 10μM

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) 3.70 7.33 -38.25 3 4 1 46 396.511 4 ↓
Hi High (pH 8-9.5) 3.70 8.2 -9.66 2 4 0 44 395.503 4 ↓

Analogs

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

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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) 1.79 5.63 -38.63 2 2 1 20 177.271 1 ↓
Hi High (pH 8-9.5) 1.79 4.38 -3.01 1 2 0 15 176.263 1 ↓

Analogs

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

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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) 2.29 6.38 -38.7 2 2 1 20 191.298 2 ↓
Hi High (pH 8-9.5) 2.29 5.13 -2.9 1 2 0 15 190.29 2 ↓

Analogs

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Popular Name: 1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine 1-(propan-2-yl)-2,3,4,5-tetrahyd…

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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) 2.08 5.96 -38.52 2 2 1 20 191.298 1 ↓
Hi High (pH 8-9.5) 2.08 4.71 -2.86 1 2 0 15 190.29 1 ↓

Analogs

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Popular Name: 1-isobutyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-isobutyl-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) 2.53 6.96 -38.47 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.53 5.62 -2.61 1 2 0 15 204.317 2 ↓

Analogs

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

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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) 2.85 7.16 -38.9 2 2 1 20 205.325 3 ↓
Hi High (pH 8-9.5) 2.85 5.91 -2.8 1 2 0 15 204.317 3 ↓

Analogs

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

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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) 2.62 6.98 -38.17 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.62 5.72 -2.43 1 2 0 15 204.317 2 ↓

Analogs

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

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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) 2.62 6.89 -38.6 2 2 1 20 205.325 2 ↓
Hi High (pH 8-9.5) 2.62 5.63 -2.57 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-methoxyethyl)-2,3,4,5-tetra…

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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) 1.40 4.77 -38.61 2 3 1 29 207.297 3 ↓
Hi High (pH 8-9.5) 1.40 3.51 -3.63 1 3 0 24 206.289 3 ↓

Analogs

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Popular Name: 1-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-cyclopentyl-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) 2.81 7.16 -39.06 2 2 1 20 217.336 1 ↓

Analogs

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

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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) 3.36 7.94 -38.83 2 2 1 20 219.352 4 ↓
Hi High (pH 8-9.5) 3.36 6.69 -2.77 1 2 0 15 218.344 4 ↓

Analogs

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Popular Name: N,N-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanamine N,N-dimethyl-2-(2,3,4,5-tetrahyd…

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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) 1.44 6.9 -90.93 3 3 2 24 221.348 3 ↓
Hi High (pH 8-9.5) 1.44 4.44 -39.97 2 3 1 23 220.34 3 ↓

Analogs

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

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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) 2.34 5.75 -37.3 2 2 1 20 231.241 2 ↓
Mid Mid (pH 6-8) 2.34 4.48 -4.71 1 2 0 15 230.233 2 ↓

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: tert-butyl tert-butyl

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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) 2.43 9.39 -15.88 0 6 0 53 359.47 3 ↓
Lo Low (pH 4.5-6) 2.43 9.32 -43.41 1 6 1 54 360.478 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.43 9.51 -17.47 0 6 0 53 359.47 3 ↓
Lo Low (pH 4.5-6) 2.43 9.52 -40.78 1 6 1 54 360.478 3 ↓

Analogs

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Popular Name: (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(2,3,4-trimethoxyphenyl)methanone (1-methyl-3,5-dihydro-2H-1,4-ben…

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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) 2.60 8.39 -13.97 0 6 0 51 356.422 4 ↓
Mid Mid (pH 6-8) 2.60 9.03 -49.53 1 6 1 52 357.43 4 ↓

Analogs

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Popular Name: 1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-4-(2-thienyl)butane-1,4-dione 1-(1-methyl-3,5-dihydro-2H-1,4-b…

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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) 2.57 9.71 -8.22 0 4 0 41 328.437 4 ↓
Lo Low (pH 4.5-6) 2.57 9.76 -38.64 1 4 1 42 329.445 4 ↓

Analogs

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Popular Name: 4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)benzonitrile 4-(1-methyl-3,5-dihydro-2H-1,4-b…

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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) 1.97 9.32 -10.56 0 4 0 47 291.354 1 ↓
Lo Low (pH 4.5-6) 1.97 9.3 -49.02 1 4 1 49 292.362 1 ↓

Analogs

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Popular Name: cyclopentyl-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone cyclopentyl-(1-methyl-3,5-dihydr…

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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) 2.76 8.81 -8.95 0 3 0 24 258.365 1 ↓
Lo Low (pH 4.5-6) 2.76 8.79 -44.57 1 3 1 25 259.373 1 ↓

Analogs

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Popular Name: (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-nitro-2-furyl)methanone (1-methyl-3,5-dihydro-2H-1,4-ben…

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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) 2.03 7.89 -6.86 0 7 0 83 301.302 2 ↓
Mid Mid (pH 6-8) 2.03 8.07 -39.73 1 7 1 84 302.31 2 ↓

Analogs

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Popular Name: 1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(2-nitrophenyl)ethanone 1-(1-methyl-3,5-dihydro-2H-1,4-b…

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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) 2.69 10.37 -15.05 0 6 0 69 325.368 3 ↓
Lo Low (pH 4.5-6) 2.69 10.41 -41.56 1 6 1 71 326.376 3 ↓

Analogs

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

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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) 1.69 3.74 -40.83 3 3 1 40 261.267 3 ↓
Hi High (pH 8-9.5) 1.69 2.5 -4.06 2 3 0 35 260.259 3 ↓

Analogs

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Popular Name: (2R)-1,1,1-trifluoro-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-2-ol (2R)-1,1,1-trifluoro-3-(2,3,4,5-…

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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) 1.69 3.81 -40.31 3 3 1 40 261.267 3 ↓
Hi High (pH 8-9.5) 1.69 2.54 -4.58 2 3 0 35 260.259 3 ↓

Analogs

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Popular Name: 5-chloro-6-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pyridine-3-carboxamide 5-chloro-6-(1-methyl-3,5-dihydro…

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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) 1.88 6.13 -8.87 2 5 0 62 316.792 2 ↓
Mid Mid (pH 6-8) 1.88 6.23 -40.42 3 5 1 64 317.8 2 ↓

Analogs

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Popular Name: 1-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(2S)-tetrahydrofuran-2-yl]me…

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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) 1.79 6.23 -33.65 2 3 1 29 233.335 2 ↓
Hi High (pH 8-9.5) 1.79 4.94 -3.52 1 3 0 24 232.327 2 ↓

Analogs

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Popular Name: 1-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(2R)-tetrahydrofuran-2-yl]me…

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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) 1.79 6.12 -37.41 2 3 1 29 233.335 2 ↓
Hi High (pH 8-9.5) 1.79 4.86 -4.54 1 3 0 24 232.327 2 ↓

Analogs

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

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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) 3.86 8.72 -38.92 2 2 1 20 233.379 5 ↓
Hi High (pH 8-9.5) 3.86 7.47 -2.73 1 2 0 15 232.371 5 ↓

Analogs

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Popular Name: 1-(2-isopropoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-isopropoxyethyl)-2,3,4,5-te…

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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) 2.14 6.49 -38.14 2 3 1 29 235.351 4 ↓
Hi High (pH 8-9.5) 2.14 5.24 -3.31 1 3 0 24 234.343 4 ↓

Analogs

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

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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) 2.81 8.52 -42.08 2 2 1 20 239.342 2 ↓
Hi High (pH 8-9.5) 2.81 7.27 -3.86 1 2 0 15 238.334 2 ↓

Analogs

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Popular Name: 1-cyclobutyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-cyclobutyl-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) 2.07 6.62 -38.82 2 2 1 20 203.309 1 ↓
Hi High (pH 8-9.5) 2.07 5.34 -2.62 1 2 0 15 202.301 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: 1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-pyrrolidin-1-ylethyl)-2,3,4…

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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) 1.84 7.97 -97.97 3 3 2 24 247.386 3 ↓
Hi High (pH 8-9.5) 1.84 5.6 -39.73 2 3 1 23 246.378 3 ↓
Hi High (pH 8-9.5) 1.84 6.7 -34.29 2 3 1 20 246.378 3 ↓

Analogs

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Popular Name: 1-(1-methyl-4-piperidyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(1-methyl-4-piperidyl)-2,3,4,5…

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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) 1.83 7.65 -88.07 3 3 2 24 247.386 1 ↓
Hi High (pH 8-9.5) 1.83 6.39 -35.05 2 3 1 20 246.378 1 ↓

Analogs

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Popular Name: 1-(p-tolylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(p-tolylmethyl)-2,3,4,5-tetrah…

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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) 3.26 9.19 -42.04 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.26 7.94 -3.88 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 1-(o-tolylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(o-tolylmethyl)-2,3,4,5-tetrah…

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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) 3.21 9.55 -42.66 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.21 8.3 -3.59 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 1-(m-tolylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(m-tolylmethyl)-2,3,4,5-tetrah…

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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) 3.23 9.18 -42.03 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.23 7.93 -3.94 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-phenylethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-phenylethyl]-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) 3.37 9.14 -40.19 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.37 7.88 -2.96 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-phenylethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-phenylethyl]-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) 3.37 8.45 -37.1 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.37 7.19 -3.44 1 2 0 15 252.361 2 ↓

Analogs

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Popular Name: 1-phenethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-phenethyl-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) 3.22 9.4 -40.55 2 2 1 20 253.369 3 ↓
Hi High (pH 8-9.5) 3.22 8.15 -3.85 1 2 0 15 252.361 3 ↓

Analogs

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Popular Name: (3R)-1-benzyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (3R)-1-benzyl-3-methyl-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) 3.14 9.18 -33.56 2 2 1 20 253.369 2 ↓
Hi High (pH 8-9.5) 3.14 7.98 -3.34 1 2 0 15 252.361 2 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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