UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-(5-bromothiophene-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(5-bromothiophene-2-carbonyl)-…

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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) 4.16 7.49 -8.35 1 3 0 46 350.237 2 ↓

Analogs

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Popular Name: 7-(5-methylfuran-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(5-methylfuran-2-carbonyl)-1,3…

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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 7.07 -10.04 1 4 0 59 269.3 2 ↓

Analogs

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Popular Name: 7-(2,5-dimethylfuran-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(2,5-dimethylfuran-3-carbonyl)…

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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) 2.72 7.56 -10.37 1 4 0 59 283.327 2 ↓

Analogs

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Popular Name: 7-(3-methylthiophene-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(3-methylthiophene-2-carbonyl)…

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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) 3.60 7.42 -9.77 1 3 0 46 285.368 2 ↓

Analogs

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Popular Name: 7-(5-methylthiophene-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(5-methylthiophene-2-carbonyl)…

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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) 3.45 7.58 -10.16 1 3 0 46 285.368 2 ↓

Analogs

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Popular Name: 7-(furan-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(furan-3-carbonyl)-1,3,4,5-tet…

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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) 2.28 5.94 -12.48 1 4 0 59 255.273 2 ↓

Analogs

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Popular Name: 7-(3-methylfuran-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(3-methylfuran-2-carbonyl)-1,3…

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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) 2.96 6.93 -10.39 1 4 0 59 269.3 2 ↓

Analogs

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Popular Name: 7-(2-methylfuran-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(2-methylfuran-3-carbonyl)-1,3…

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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) 2.50 6.74 -10.5 1 4 0 59 269.3 2 ↓

Analogs

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Popular Name: 7-(thiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(thiophene-3-carbonyl)-1,3,4,5…

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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) 2.92 6.83 -11.27 1 3 0 46 271.341 2 ↓

Analogs

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Popular Name: 7-(thiophene-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(thiophene-2-carbonyl)-1,3,4,5…

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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) 3.23 6.76 -10.11 1 3 0 46 271.341 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(furan-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(furan-2-carbonyl)-1,3,4,5-tet…

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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) 2.59 6.24 -10.47 1 4 0 59 255.273 2 ↓

Analogs

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Popular Name: 7-(5-bromofuran-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(5-bromofuran-2-carbonyl)-1,3,…

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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) 3.52 6.97 -7.96 1 4 0 59 334.169 2 ↓

Analogs

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Popular Name: 7-(5-chlorothiophene-2-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-(5-chlorothiophene-2-carbonyl)…

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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) 4.03 7.39 -8.41 1 3 0 46 305.786 2 ↓

Analogs

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Popular Name: 7-[(S)-amino-(5-chloro-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-amino-(5-chloro-2-thienyl…

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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) 3.54 6.1 -55.76 4 3 1 57 307.826 2 ↓
Mid Mid (pH 6-8) 3.54 5.79 -8.34 3 3 0 55 306.818 2 ↓

Analogs

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Popular Name: 7-[(R)-amino-(5-chloro-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-amino-(5-chloro-2-thienyl…

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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) 3.54 6.11 -56 4 3 1 57 307.826 2 ↓
Mid Mid (pH 6-8) 3.54 5.79 -8.13 3 3 0 55 306.818 2 ↓

Analogs

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Popular Name: 7-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-(5-chloro-2-thienyl)-(met…

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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 7.85 -49.43 3 3 1 46 321.853 3 ↓
Hi High (pH 8-9.5) 3.91 6.65 -7.81 2 3 0 41 320.845 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-(5-chloro-2-thienyl)-(met…

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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 7.93 -49.94 3 3 1 46 321.853 3 ↓
Hi High (pH 8-9.5) 3.91 6.7 -7.64 2 3 0 41 320.845 3 ↓

Analogs

35503236
35503236

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Popular Name: 7-[(R)-methylamino-(5-methyl-2-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino-(5-methyl-2-f…

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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 7.17 -46.35 3 4 1 59 285.367 3 ↓

Analogs

35503233
35503233

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Popular Name: 7-[(S)-methylamino-(5-methyl-2-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino-(5-methyl-2-f…

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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 7.04 -45.77 3 4 1 59 285.367 3 ↓

Analogs

35503240
35503240

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Popular Name: 7-[(S)-methylamino(3-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino(3-thienyl)met…

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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) 2.80 7.12 -48.87 3 3 1 46 287.408 3 ↓
Hi High (pH 8-9.5) 2.80 6.02 -7.14 2 3 0 41 286.4 3 ↓

Analogs

35503237
35503237

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Popular Name: 7-[(R)-methylamino(3-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino(3-thienyl)met…

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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) 2.80 7.14 -49.14 3 3 1 46 287.408 3 ↓
Hi High (pH 8-9.5) 2.80 6.05 -7.1 2 3 0 41 286.4 3 ↓

Analogs

35503245
35503245

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Popular Name: 7-[(S)-2-furyl(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-2-furyl(methylamino)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) 2.47 6.22 -46.09 3 4 1 59 271.34 3 ↓

Analogs

35503243
35503243

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Popular Name: 7-[(R)-2-furyl(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-2-furyl(methylamino)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) 2.47 6.35 -46.61 3 4 1 59 271.34 3 ↓

Analogs

35503250
35503250

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Popular Name: 7-[(S)-3-furyl(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-3-furyl(methylamino)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) 2.16 6.13 -48.69 3 4 1 59 271.34 3 ↓
Hi High (pH 8-9.5) 2.16 4.96 -8 2 4 0 54 270.332 3 ↓

Analogs

35503247
35503247

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Popular Name: 7-[(R)-3-furyl(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-3-furyl(methylamino)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) 2.16 6.17 -49.03 3 4 1 59 271.34 3 ↓
Hi High (pH 8-9.5) 2.16 5.01 -8 2 4 0 54 270.332 3 ↓

Analogs

35503256
35503256

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Popular Name: 7-[(R)-methylamino-(3-methyl-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino-(3-methyl-2-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) 3.49 7.87 -45.49 3 3 1 46 301.435 3 ↓
Hi High (pH 8-9.5) 3.49 6.57 -8.04 2 3 0 41 300.427 3 ↓

Analogs

35503253
35503253

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Popular Name: 7-[(S)-methylamino-(3-methyl-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino-(3-methyl-2-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) 3.49 7.73 -45.18 3 3 1 46 301.435 3 ↓
Hi High (pH 8-9.5) 3.49 6.6 -7.57 2 3 0 41 300.427 3 ↓

Analogs

35503261
35503261

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Popular Name: 7-[(R)-methylamino-(5-methyl-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino-(5-methyl-2-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) 3.33 8.15 -45.71 3 3 1 46 301.435 3 ↓
Hi High (pH 8-9.5) 3.33 6.86 -7.97 2 3 0 41 300.427 3 ↓

Analogs

35503258
35503258

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Popular Name: 7-[(S)-methylamino-(5-methyl-2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino-(5-methyl-2-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) 3.33 8.05 -45.26 3 3 1 46 301.435 3 ↓
Hi High (pH 8-9.5) 3.33 6.91 -7.54 2 3 0 41 300.427 3 ↓

Analogs

35503267
35503267

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Popular Name: 7-[(R)-methylamino-(3-methyl-2-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino-(3-methyl-2-f…

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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 6.94 -46.26 3 4 1 59 285.367 3 ↓

Analogs

35503264
35503264

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Popular Name: 7-[(S)-methylamino-(3-methyl-2-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino-(3-methyl-2-f…

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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 6.8 -45.85 3 4 1 59 285.367 3 ↓

Analogs

35503272
35503272

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Popular Name: 7-[(S)-(5-bromo-2-furyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-(5-bromo-2-furyl)-(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) 3.40 6.95 -48.57 3 4 1 59 350.236 3 ↓

Analogs

35503269
35503269

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Popular Name: 7-[(R)-(5-bromo-2-furyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-(5-bromo-2-furyl)-(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) 3.40 7.08 -49.16 3 4 1 59 350.236 3 ↓

Analogs

35503278
35503278

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Popular Name: 7-[(S)-(5-bromo-2-thienyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-(5-bromo-2-thienyl)-(meth…

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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) 4.04 7.95 -49.51 3 3 1 46 366.304 3 ↓
Hi High (pH 8-9.5) 4.04 6.75 -7.83 2 3 0 41 365.296 3 ↓

Analogs

35503275
35503275

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Popular Name: 7-[(R)-(5-bromo-2-thienyl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-(5-bromo-2-thienyl)-(meth…

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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) 4.04 8.04 -50.02 3 3 1 46 366.304 3 ↓
Hi High (pH 8-9.5) 4.04 6.81 -7.66 2 3 0 41 365.296 3 ↓

Analogs

35503282
35503282

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Popular Name: 7-[(R)-methylamino-(2-methyl-3-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino-(2-methyl-3-f…

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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) 2.38 6.84 -48.79 3 4 1 59 285.367 3 ↓
Hi High (pH 8-9.5) 2.38 5.81 -9.08 2 4 0 54 284.359 3 ↓

Analogs

35503280
35503280

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-methylamino-(2-methyl-3-furyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino-(2-methyl-3-f…

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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) 2.38 6.87 -48.53 3 4 1 59 285.367 3 ↓
Hi High (pH 8-9.5) 2.38 5.75 -8.91 2 4 0 54 284.359 3 ↓

Analogs

35503288
35503288

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-methylamino(2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino(2-thienyl)met…

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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 7.22 -45.49 3 3 1 46 287.408 3 ↓
Hi High (pH 8-9.5) 3.11 6.02 -7.56 2 3 0 41 286.4 3 ↓

Analogs

35503285
35503285

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-methylamino(2-thienyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino(2-thienyl)met…

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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 7.31 -45.95 3 3 1 46 287.408 3 ↓
Hi High (pH 8-9.5) 3.11 6.08 -7.41 2 3 0 41 286.4 3 ↓

Analogs

35503293
35503293

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-2,2,2-trifluoro-1-(methylamino)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1S)-2,2,2-trifluoro-1-(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) 2.54 4.22 -7.77 2 3 0 41 272.27 3 ↓
Mid Mid (pH 6-8) 2.54 5.46 -48.14 3 3 1 46 273.278 3 ↓

Analogs

35503291
35503291

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1R)-2,2,2-trifluoro-1-(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) 2.54 4.26 -7.55 2 3 0 41 272.27 3 ↓
Mid Mid (pH 6-8) 2.54 5.46 -48.35 3 3 1 46 273.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-1-(methylamino)pentyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1S)-1-(methylamino)pentyl]-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) 2.66 7.46 -46.82 3 3 1 46 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-1-(methylamino)pentyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1R)-1-(methylamino)pentyl]-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) 2.66 7.47 -46.68 3 3 1 46 261.389 5 ↓

Analogs

35503305
35503305

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-methylamino(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino(phenyl)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) 3.21 8.16 -48.47 3 3 1 46 281.379 3 ↓
Hi High (pH 8-9.5) 3.21 7.14 -7.09 2 3 0 41 280.371 3 ↓

Analogs

35503302
35503302

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(R)-methylamino(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino(phenyl)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) 3.21 8.16 -48.19 3 3 1 46 281.379 3 ↓
Hi High (pH 8-9.5) 3.21 7.14 -7.17 2 3 0 41 280.371 3 ↓

Analogs

35503311
35503311
35503319
35503319
35503322
35503322
35503330
35503330
35503333
35503333

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-1-(methylamino)propyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1S)-1-(methylamino)propyl]-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) 1.59 5.91 -45.15 3 3 1 46 233.335 3 ↓

Analogs

35503319
35503319
35503322
35503322
35503330
35503330
35503333
35503333
35503308
35503308

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-1-(methylamino)propyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1R)-1-(methylamino)propyl]-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) 1.59 5.91 -44.98 3 3 1 46 233.335 3 ↓

Analogs

35503316
35503316
35503324
35503324
35503327
35503327
35503367
35503367
35503370
35503370

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-2-methyl-1-(methylamino)propyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1S)-2-methyl-1-(methylamino)…

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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) 2.74 6.37 -45.44 3 3 1 46 247.362 3 ↓

Analogs

35503324
35503324
35503327
35503327
35503367
35503367
35503370
35503370
35503373
35503373

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-2-methyl-1-(methylamino)propyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1R)-2-methyl-1-(methylamino)…

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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) 2.74 6.47 -44.47 3 3 1 46 247.362 3 ↓

Analogs

35503322
35503322
35503330
35503330
35503333
35503333
35503308
35503308
35503311
35503311

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S)-1-(methylamino)butyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(1S)-1-(methylamino)butyl]-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) 2.15 6.68 -46.28 3 3 1 46 247.362 4 ↓

Parameters Provided:

ring.id = 16503
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 = 16503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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