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Analogs

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Popular Name: (1R,2R)-1-(5-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(5-methyl-2-thienyl)-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) 3.16 7.48 -42.88 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.16 7.19 -3.36 2 2 0 29 300.471 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(5-methyl-2-thienyl)-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) 3.16 7.9 -43.93 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.16 7.58 -2.79 2 2 0 29 300.471 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(5-methyl-2-thienyl)-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) 3.16 7.86 -45.69 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.16 7.55 -3.02 2 2 0 29 300.471 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(5-methyl-2-thienyl)-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) 3.16 7.63 -43.56 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.16 7.31 -2.78 2 2 0 29 300.471 3 ↓

Analogs

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-chloro-2-thienyl)-2-(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) 3.34 6.75 -48.99 3 2 1 31 307.87 3 ↓
Hi High (pH 8-9.5) 3.34 5.99 -3.37 2 2 0 29 306.862 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-chloro-2-thienyl)-2-(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) 3.34 6.79 -48.69 3 2 1 31 307.87 3 ↓
Hi High (pH 8-9.5) 3.34 6.42 -2.48 2 2 0 29 306.862 3 ↓

Analogs

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Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-bromo-2-thienyl)-2-(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) 3.47 6.86 -49.06 3 2 1 31 352.321 3 ↓
Hi High (pH 8-9.5) 3.47 6.09 -3.35 2 2 0 29 351.313 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-bromo-2-thienyl)-2-(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) 3.47 6.89 -48.76 3 2 1 31 352.321 3 ↓
Hi High (pH 8-9.5) 3.47 6.53 -2.51 2 2 0 29 351.313 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(4-bromo-2-thienyl)-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) 3.68 7.25 -44.79 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.68 6.83 -2.95 2 2 0 29 365.34 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-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) 3.68 7.58 -47.07 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.68 7.34 -2.54 2 2 0 29 365.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(4-bromo-2-thienyl)-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) 3.68 7.14 -44.99 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.68 7.36 -2.47 2 2 0 29 365.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(4-bromo-2-thienyl)-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) 3.68 7.55 -41.21 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.68 7.14 -2.18 2 2 0 29 365.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-methyl-2-thienyl)-2-(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) 2.76 6.98 -44.92 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.76 6.19 -3.59 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-methyl-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-methyl-2-thienyl)-2-(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) 2.76 6.98 -45.3 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.76 6.56 -2.85 2 2 0 29 286.444 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(3-methyl-2-thienyl)-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) 3.31 7.28 -42.25 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.31 6.97 -2.71 2 2 0 29 300.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(3-methyl-2-thienyl)-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) 3.31 7.27 -42.54 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.31 6.94 -2.51 2 2 0 29 300.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(3-methyl-2-thienyl)-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) 3.31 7.67 -43.67 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.31 6.73 -2.5 2 2 0 29 300.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-methyl-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(3-methyl-2-thienyl)-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) 3.31 7.4 -42.08 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 3.31 7.07 -2.52 2 2 0 29 300.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-(2-thienyl)ethanamine (2S)-2-(1,3,4,5-tetrahydro-2-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) 2.54 6.13 -45.51 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.54 5.8 -2.59 2 2 0 29 272.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-(2-thienyl)ethanamine (2R)-2-(1,3,4,5-tetrahydro-2-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) 2.54 6.17 -45.22 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.54 5.35 -3.34 2 2 0 29 272.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)propan-2-amine (1S,2S)-1-(1,3,4,5-tetrahydro-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) 2.94 6.63 -42.88 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.94 6.31 -2.47 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)propan-2-amine (1S,2R)-1-(1,3,4,5-tetrahydro-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) 2.94 6.7 -42.4 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.94 6.66 -2.64 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)propan-2-amine (1R,2S)-1-(1,3,4,5-tetrahydro-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) 2.94 7.01 -45.87 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.94 6.84 -3.5 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)propan-2-amine (1R,2R)-1-(1,3,4,5-tetrahydro-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) 2.94 6.66 -43.12 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.94 6.34 -3.14 2 2 0 29 286.444 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-chloro-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(5-chloro-2-thienyl)-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) 3.74 7.41 -47.57 3 2 1 31 321.897 3 ↓
Hi High (pH 8-9.5) 3.74 7.09 -2.3 2 2 0 29 320.889 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(5-chloro-2-thienyl)-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) 3.74 7.32 -45.68 3 2 1 31 321.897 3 ↓
Hi High (pH 8-9.5) 3.74 7.29 -2.48 2 2 0 29 320.889 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(5-chloro-2-thienyl)-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) 3.74 7.63 -49.97 3 2 1 31 321.897 3 ↓
Hi High (pH 8-9.5) 3.74 7.47 -3.52 2 2 0 29 320.889 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-chloro-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(5-chloro-2-thienyl)-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) 3.74 7.29 -46.92 3 2 1 31 321.897 3 ↓
Hi High (pH 8-9.5) 3.74 6.96 -3.2 2 2 0 29 320.889 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-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) 3.87 7.52 -47.67 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.87 7.2 -2.25 2 2 0 29 365.34 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-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) 3.87 7.43 -45.72 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.87 7.39 -2.47 2 2 0 29 365.34 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-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) 3.87 7.74 -50.13 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.87 7.57 -3.53 2 2 0 29 365.34 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-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) 3.87 7.39 -46.95 3 2 1 31 366.348 3 ↓
Hi High (pH 8-9.5) 3.87 7.07 -3.2 2 2 0 29 365.34 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)butan-2-amine (1S,2S)-1-(1,3,4,5-tetrahydro-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) 3.47 7.66 -43.3 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.47 7.33 -2.88 2 2 0 29 300.471 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)butan-2-amine (1S,2R)-1-(1,3,4,5-tetrahydro-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) 3.47 7.82 -45.37 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.47 7.54 -2.72 2 2 0 29 300.471 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)butan-2-amine (1R,2S)-1-(1,3,4,5-tetrahydro-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) 3.47 7.45 -41.84 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.47 6.7 -3.03 2 2 0 29 300.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(2-thienyl)butan-2-amine (1R,2R)-1-(1,3,4,5-tetrahydro-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) 3.47 7.52 -42.7 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.47 7.21 -2.52 2 2 0 29 300.471 4 ↓

Analogs

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Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(4-bromo-2-thienyl)-2-(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) 3.27 6.74 -47.77 3 2 1 31 352.321 3 ↓
Hi High (pH 8-9.5) 3.27 5.97 -3.01 2 2 0 29 351.313 3 ↓

Analogs

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Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(4-bromo-2-thienyl)-2-(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) 3.27 6.78 -47.49 3 2 1 31 352.321 3 ↓
Hi High (pH 8-9.5) 3.27 6.41 -2.41 2 2 0 29 351.313 3 ↓

Analogs

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Popular Name: (2R)-2-(5-ethyl-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-ethyl-2-thienyl)-2-(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) 3.33 7.77 -44.85 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.33 6.98 -3.42 2 2 0 29 300.471 4 ↓

Analogs

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Popular Name: (2S)-2-(5-ethyl-2-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-ethyl-2-thienyl)-2-(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) 3.33 7.77 -45.16 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.33 7.35 -2.67 2 2 0 29 300.471 4 ↓

Analogs

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Popular Name: 2-[(4-bromo-2-thienyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(4-bromo-2-thienyl)methyl]-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) 4.29 10.67 -38.02 1 1 1 4 323.279 2 ↓
Mid Mid (pH 6-8) 4.29 8.57 -3.42 0 1 0 3 322.271 2 ↓

Analogs

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Popular Name: 2-[(5-bromo-2-thienyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(5-bromo-2-thienyl)methyl]-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) 4.48 10.76 -39.83 1 1 1 4 323.279 2 ↓
Mid Mid (pH 6-8) 4.48 8.68 -3.74 0 1 0 3 322.271 2 ↓

Analogs

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Popular Name: 2-[(3-bromo-2-thienyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3-bromo-2-thienyl)methyl]-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) 4.29 10.59 -33.21 1 1 1 4 323.279 2 ↓
Mid Mid (pH 6-8) 4.29 8.49 -3.9 0 1 0 3 322.271 2 ↓

Analogs

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Popular Name: 3-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-thienyl]prop-2-yn-1-amine 3-[5-(1,3,4,5-tetrahydro-2-benza…

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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) 2.48 9.53 -94.9 4 2 2 32 298.455 2 ↓
Hi High (pH 8-9.5) 2.48 7.05 -5.95 2 2 0 29 296.439 2 ↓
Mid Mid (pH 6-8) 2.48 9.13 -38.8 3 2 1 30 297.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-thienyl]prop-2-yn-1-amine 3-[5-(1,3,4,5-tetrahydro-2-benza…

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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) 2.79 9.33 -41.48 3 2 1 30 297.447 2 ↓
Hi High (pH 8-9.5) 2.79 7.23 -6.98 2 2 0 29 296.439 2 ↓
Mid Mid (pH 6-8) 2.79 9.73 -93.67 4 2 2 32 298.455 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-thienyl]prop-2-yn-1-amine 3-[2-(1,3,4,5-tetrahydro-2-benza…

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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) 2.48 9.5 -98.16 4 2 2 32 298.455 2 ↓
Hi High (pH 8-9.5) 2.48 7.01 -6.59 2 2 0 29 296.439 2 ↓
Mid Mid (pH 6-8) 2.48 9.09 -34.58 3 2 1 30 297.447 2 ↓

Analogs

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Popular Name: 3-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-thienyl]prop-2-yn-1-ol 3-[5-(1,3,4,5-tetrahydro-2-benza…

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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) 3.04 8.82 -41.47 2 2 1 25 298.431 2 ↓
Mid Mid (pH 6-8) 3.04 6.75 -8.23 1 2 0 23 297.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-thienyl]prop-2-yn-1-ol 3-[5-(1,3,4,5-tetrahydro-2-benza…

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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 9.02 -43.96 2 2 1 25 298.431 2 ↓
Mid Mid (pH 6-8) 3.36 6.93 -9.48 1 2 0 23 297.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-thienyl]prop-2-yn-1-ol 3-[2-(1,3,4,5-tetrahydro-2-benza…

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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) 3.04 8.79 -37.55 2 2 1 25 298.431 2 ↓
Mid Mid (pH 6-8) 3.04 6.7 -8.9 1 2 0 23 297.423 2 ↓

Parameters Provided:

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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 = 314394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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