UCSF
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Analogs

3874849
3874849

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Popular Name: SCH-12679 SCH-12679

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 491 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 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) 3.15 9.68 -45.64 1 3 1 23 298.406 3 ↓
Hi High (pH 8-9.5) 3.15 7.37 -6.16 0 3 0 22 297.398 3 ↓

Analogs

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Popular Name: (5S)-9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-[4-(trif…

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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) 3.42 5.38 -56.45 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.42 6.27 -76.19 3 3 0 60 369.408 3 ↓

Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-[4-(trif…

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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) 3.42 5.42 -53.73 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.42 6.31 -74.94 3 3 0 60 369.408 3 ↓

Analogs

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Popular Name: (5S)-5-(3-hydroxyphenyl)-9-methylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-(3-hydroxyphenyl)-9-methy…

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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) 2.02 1.51 -52.16 5 4 1 77 318.418 2 ↓
Hi High (pH 8-9.5) 2.02 2.41 -72.64 4 4 0 80 317.41 2 ↓

Analogs

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Popular Name: (5R)-5-(3-hydroxyphenyl)-9-methylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-(3-hydroxyphenyl)-9-methy…

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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) 2.02 1.55 -49.07 5 4 1 77 318.418 2 ↓
Hi High (pH 8-9.5) 2.02 2.46 -72.25 4 4 0 80 317.41 2 ↓

Analogs

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Popular Name: (1R)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1R)-7,8-dimethoxy-6-methylsulfa…

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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) 3.11 8.67 -47.93 2 3 1 35 330.473 4 ↓

Analogs

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Popular Name: (1S)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1S)-7,8-dimethoxy-6-methylsulfa…

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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) 3.11 8.57 -50.93 2 3 1 35 330.473 4 ↓

Analogs

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Popular Name: (5S)-9-methylsulfonyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfonyl-5-phenyl-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) 1.40 1.7 -61.98 4 5 1 91 334.417 2 ↓
Mid Mid (pH 6-8) 1.40 2.76 -84.5 3 5 0 94 333.409 2 ↓

Analogs

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Popular Name: (5R)-9-methylsulfonyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfonyl-5-phenyl-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) 1.40 1.73 -60.35 4 5 1 91 334.417 2 ↓
Mid Mid (pH 6-8) 1.40 2.79 -85.21 3 5 0 94 333.409 2 ↓

Analogs

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Popular Name: (5S)-9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-[3-(trif…

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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) 3.40 5.39 -54.45 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.40 6.29 -74.05 3 3 0 60 369.408 3 ↓

Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-[3-(trif…

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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) 3.40 5.43 -53.77 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.40 6.33 -78.34 3 3 0 60 369.408 3 ↓

Analogs

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Popular Name: (5S)-3-butyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-butyl-9-methylsulfanyl-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) 4.56 8.9 -45.55 3 3 1 45 358.527 5 ↓
Hi High (pH 8-9.5) 4.56 7 -6.06 2 3 0 44 357.519 5 ↓
Hi High (pH 8-9.5) 4.56 9.81 -63.46 2 3 0 48 357.519 5 ↓

Analogs

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Popular Name: (5R)-3-butyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-butyl-9-methylsulfanyl-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) 4.56 8.9 -45.35 3 3 1 45 358.527 5 ↓
Hi High (pH 8-9.5) 4.56 6.99 -5.96 2 3 0 44 357.519 5 ↓
Hi High (pH 8-9.5) 4.56 9.81 -64.6 2 3 0 48 357.519 5 ↓

Analogs

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Popular Name: (1R)-9-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (1R)-9-methylsulfanyl-1-phenyl-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) 2.53 3.91 -50.54 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 4.81 -72.19 3 3 0 60 301.411 2 ↓

Analogs

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Popular Name: (1S)-9-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (1S)-9-methylsulfanyl-1-phenyl-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) 2.53 3.99 -53.08 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 4.89 -76.53 3 3 0 60 301.411 2 ↓

Analogs

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Popular Name: (5S)-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-[3-(trifluoromethyl)pheny…

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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 4.39 -55.85 4 3 1 57 324.322 2 ↓

Analogs

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Popular Name: (5R)-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-[3-(trifluoromethyl)pheny…

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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 4.39 -55.84 4 3 1 57 324.322 2 ↓

Analogs

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Popular Name: (5S)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-phenyl-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) 2.53 4.37 -50.24 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 5.27 -72.04 3 3 0 60 301.411 2 ↓

Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-phenyl-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) 2.53 4.41 -47.02 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 5.31 -70.49 3 3 0 60 301.411 2 ↓

Analogs

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Popular Name: (5S)-5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-phenyl-9-(trifluoromethyl…

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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 4.97 -52.68 4 3 1 57 356.389 3 ↓
Hi High (pH 8-9.5) 6.08 5.87 -67.29 3 3 0 60 355.381 3 ↓

Analogs

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Popular Name: (5R)-5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-phenyl-9-(trifluoromethyl…

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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 4.92 -52.11 4 3 1 57 356.389 3 ↓
Hi High (pH 8-9.5) 6.08 5.82 -67.46 3 3 0 60 355.381 3 ↓

Analogs

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Popular Name: [(5S)-7-acetoxy-3-acetyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl] [(5S)-7-acetoxy-3-acetyl-9-methy…

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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) 2.06 13.74 -17.29 0 6 0 73 427.522 6 ↓

Analogs

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Popular Name: [(5R)-7-acetoxy-3-acetyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl] [(5R)-7-acetoxy-3-acetyl-9-methy…

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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) 2.06 13.7 -17.9 0 6 0 73 427.522 6 ↓

Analogs

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Popular Name: 1-[(1R)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(1R)-7,8-dimethoxy-6-methylsu…

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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) 3.95 10.68 -7.94 0 4 0 39 425.472 5 ↓

Analogs

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Popular Name: 1-[(1S)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(1S)-7,8-dimethoxy-6-methylsu…

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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) 3.95 10.7 -7.82 0 4 0 39 425.472 5 ↓

Analogs

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Popular Name: (5S)-9-methylsulfanyl-5-(m-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-(m-tolyl…

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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) 2.95 5.06 -51.43 4 3 1 57 316.446 2 ↓
Hi High (pH 8-9.5) 2.95 5.97 -72.77 3 3 0 60 315.438 2 ↓

Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-(m-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-(m-tolyl…

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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) 2.95 5.06 -49.11 4 3 1 57 316.446 2 ↓
Hi High (pH 8-9.5) 2.95 5.97 -70.9 3 3 0 60 315.438 2 ↓

Analogs

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Popular Name: (1R)-6-butylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1R)-6-butylsulfanyl-1-phenyl-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) 4.75 11.68 -41.52 2 1 1 17 312.502 5 ↓

Analogs

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Popular Name: (1S)-6-butylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1S)-6-butylsulfanyl-1-phenyl-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) 4.75 11.59 -44.18 2 1 1 17 312.502 5 ↓

Analogs

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Popular Name: (5S)-6,9-bis(methylsulfanyl)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-6,9-bis(methylsulfanyl)-5-p…

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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) 3.12 4.71 -50.39 4 3 1 57 348.513 3 ↓
Hi High (pH 8-9.5) 3.12 5.62 -70.93 3 3 0 60 347.505 3 ↓
Hi High (pH 8-9.5) 3.12 5.53 -71.56 3 3 0 60 347.505 3 ↓

Analogs

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Popular Name: (5R)-6,9-bis(methylsulfanyl)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-6,9-bis(methylsulfanyl)-5-p…

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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) 3.12 4.96 -53.64 4 3 1 57 348.513 3 ↓
Hi High (pH 8-9.5) 3.12 5.87 -75.28 3 3 0 60 347.505 3 ↓
Hi High (pH 8-9.5) 3.12 5.87 -74.65 3 3 0 60 347.505 3 ↓

Analogs

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Popular Name: (5S)-3-allyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-allyl-9-methylsulfanyl-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) 3.77 7.85 -38.14 3 3 1 45 342.484 4 ↓
Mid Mid (pH 6-8) 3.77 7.5 -5.6 2 3 0 44 341.476 4 ↓

Analogs

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Popular Name: (5R)-3-allyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-allyl-9-methylsulfanyl-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) 3.77 7.9 -42.03 3 3 1 45 342.484 4 ↓
Mid Mid (pH 6-8) 3.77 5.87 -5.19 2 3 0 44 341.476 4 ↓

Analogs

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Popular Name: (5S)-6-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (5S)-6-methylsulfanyl-5-phenyl-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) 3.31 8.85 -46.27 2 1 1 17 270.421 2 ↓

Analogs

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Popular Name: (5R)-6-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (5R)-6-methylsulfanyl-5-phenyl-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) 3.31 8.85 -46.28 2 1 1 17 270.421 2 ↓

Analogs

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Popular Name: (5S)-9-[(R)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-[(R)-methylsulfinyl]-5-ph…

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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) 0.93 3.1 -72.07 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.14 -100.32 3 4 0 77 317.41 2 ↓

Analogs

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Popular Name: (5S)-9-[(S)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-[(S)-methylsulfinyl]-5-ph…

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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) 0.93 3.25 -70.57 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.24 -100.3 3 4 0 77 317.41 2 ↓

Analogs

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Popular Name: (5R)-9-[(R)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-[(R)-methylsulfinyl]-5-ph…

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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) 0.93 3.18 -67.3 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.22 -96.78 3 4 0 77 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-[(S)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-[(S)-methylsulfinyl]-5-ph…

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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) 0.93 3.33 -66.42 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.31 -97.74 3 4 0 77 317.41 2 ↓

Analogs

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Popular Name: 1-[(5S)-7,8-dihydroxy-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(5S)-7,8-dihydroxy-9-methylsu…

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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 6.41 -7.63 2 4 0 61 397.418 3 ↓

Analogs

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Popular Name: 1-[(5R)-7,8-dihydroxy-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(5R)-7,8-dihydroxy-9-methylsu…

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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 6.44 -7.46 2 4 0 61 397.418 3 ↓

Analogs

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Popular Name: (5S)-3-(2-hydroxyethyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-(2-hydroxyethyl)-5-phenyl…

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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) 1.90 3.12 -43.72 4 4 1 65 300.378 3 ↓
Hi High (pH 8-9.5) 1.90 1.14 -8.58 3 4 0 64 299.37 3 ↓

Analogs

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Popular Name: (5R)-3-(2-hydroxyethyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-(2-hydroxyethyl)-5-phenyl…

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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) 1.90 3.17 -39.39 4 4 1 65 300.378 3 ↓
Hi High (pH 8-9.5) 1.90 2.57 -8.28 3 4 0 64 299.37 3 ↓

Analogs

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Popular Name: (5S)-3-methyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (5S)-3-methyl-9-methylsulfanyl-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) 3.91 11.36 -38.74 1 1 1 4 284.448 2 ↓
Hi High (pH 8-9.5) 3.91 9.03 -3.09 0 1 0 3 283.44 2 ↓

Analogs

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Popular Name: (5R)-3-methyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (5R)-3-methyl-9-methylsulfanyl-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) 3.91 11.49 -35.01 1 1 1 4 284.448 2 ↓
Hi High (pH 8-9.5) 3.91 11.08 -4.07 0 1 0 3 283.44 2 ↓

Analogs

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Popular Name: (5S)-3-(2-hydroxyethyl)-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-(2-hydroxyethyl)-9-methyl…

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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) 2.49 4.08 -36.88 4 4 1 65 346.472 4 ↓
Hi High (pH 8-9.5) 2.49 4.99 -58.51 3 4 0 68 345.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2-hydroxyethyl)-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-(2-hydroxyethyl)-9-methyl…

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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) 2.49 4.14 -40.61 4 4 1 65 346.472 4 ↓
Hi High (pH 8-9.5) 2.49 5.04 -60.06 3 4 0 68 345.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-methyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-methyl-9-methylsulfanyl-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) 3.12 6.51 -45.5 3 3 1 45 316.446 2 ↓
Hi High (pH 8-9.5) 3.12 4.2 -6.04 2 3 0 44 315.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-methyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-methyl-9-methylsulfanyl-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) 3.12 6.68 -41.6 3 3 1 45 316.446 2 ↓
Hi High (pH 8-9.5) 3.12 6.26 -6.71 2 3 0 44 315.438 2 ↓

Analogs

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Popular Name: (5S)-9-methylsulfanyl-5-(o-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-(o-tolyl…

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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) 2.93 4.92 -51.62 4 3 1 57 316.446 2 ↓
Hi High (pH 8-9.5) 2.93 5.82 -72.83 3 3 0 60 315.438 2 ↓

Parameters Provided:

ring.id = 527
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 = 527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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