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Analogs

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Popular Name: (2S)-N-phenyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2S)-N-phenyl-2-[[(4R)-4,5,6,7-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) 2.32 7.33 -39.25 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.32 6.76 -8.58 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: (2R)-N-phenyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2R)-N-phenyl-2-[[(4R)-4,5,6,7-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) 2.32 7.92 -41.98 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.32 6.91 -10.27 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: (2S)-N-phenyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2S)-N-phenyl-2-[[(4S)-4,5,6,7-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) 2.32 7.92 -41.89 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.32 6.93 -8.96 2 3 0 41 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-phenyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propanamide (2R)-N-phenyl-2-[[(4S)-4,5,6,7-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) 2.32 7.37 -39.13 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.32 6.76 -10.34 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-phenyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-phenyl-2-[[(4R)-4,5,6,7-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) 2.36 7.39 -46.89 3 3 1 46 287.408 4 ↓
Hi High (pH 8-9.5) 2.36 6.18 -10.06 2 3 0 41 286.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-phenyl-2-[[(4S)-4,5,6,7-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) 2.36 7.39 -46.83 3 3 1 46 287.408 4 ↓
Hi High (pH 8-9.5) 2.36 6.3 -10 2 3 0 41 286.4 4 ↓

Analogs

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Popular Name: N-(2-fluorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-fluorophenyl)-2-[[(4R)-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) 2.47 7.52 -45.76 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.47 6.34 -8.4 2 3 0 41 304.39 4 ↓

Analogs

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Popular Name: N-(2-fluorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-fluorophenyl)-2-[[(4S)-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) 2.47 7.48 -45.7 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.47 6.37 -8.3 2 3 0 41 304.39 4 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-chlorophenyl)-2-[[(4R)-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) 2.99 8.02 -45.11 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 2.99 6.84 -7.89 2 3 0 41 320.845 4 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-chlorophenyl)-2-[[(4S)-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) 2.99 8 -45.08 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 2.99 6.87 -7.81 2 3 0 41 320.845 4 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-bromophenyl)-2-[[(4R)-4,5,6…

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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 8.14 -45 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.12 6.96 -7.69 2 3 0 41 365.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(2-bromophenyl)-2-[[(4S)-4,5,6…

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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 8.13 -44.98 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.12 7 -7.7 2 3 0 41 365.296 4 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-fluorophenyl)-2-[[(4R)-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) 2.52 7.46 -50.6 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.52 6.25 -10.4 2 3 0 41 304.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-fluorophenyl)-2-[[(4S)-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) 2.52 7.46 -50.5 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.52 6.37 -10.37 2 3 0 41 304.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-bromophenyl)-2-[[(4R)-4,5,6…

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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) 3.17 8.01 -49.76 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.17 6.81 -9.8 2 3 0 41 365.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-bromophenyl)-2-[[(4S)-4,5,6…

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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) 3.17 8.01 -49.69 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.17 6.93 -9.7 2 3 0 41 365.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-fluorophenyl)-2-[[(4R)-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) 2.50 7.46 -49.24 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.50 6.25 -9.28 2 3 0 41 304.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-fluorophenyl)-2-[[(4S)-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) 2.50 7.46 -49.13 3 3 1 46 305.398 4 ↓
Hi High (pH 8-9.5) 2.50 6.37 -9.19 2 3 0 41 304.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-chlorophenyl)-2-[[(4R)-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) 3.04 7.91 -49.67 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 3.04 6.7 -9.85 2 3 0 41 320.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(4-chlorophenyl)-2-[[(4S)-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) 3.04 7.91 -49.56 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 3.04 6.82 -9.82 2 3 0 41 320.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-chlorophenyl)-2-[[(4R)-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) 3.01 7.91 -48.46 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 3.01 6.7 -8.83 2 3 0 41 320.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-chlorophenyl)-2-[[(4S)-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) 3.01 7.91 -48.32 3 3 1 46 321.853 4 ↓
Hi High (pH 8-9.5) 3.01 6.82 -8.86 2 3 0 41 320.845 4 ↓

Analogs

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Popular Name: N-(3-bromophenyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-bromophenyl)-2-[[(4R)-4,5,6…

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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 8.01 -48.4 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.14 6.81 -8.76 2 3 0 41 365.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(3-bromophenyl)-2-[[(4S)-4,5,6…

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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 8.01 -48.27 3 3 1 46 366.304 4 ↓
Hi High (pH 8-9.5) 3.14 6.93 -8.73 2 3 0 41 365.296 4 ↓

Analogs

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Popular Name: N-(p-tolyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(p-tolyl)-2-[[(4R)-4,5,6,7-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) 2.81 8.06 -46.83 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.81 6.86 -10.08 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-(p-tolyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(p-tolyl)-2-[[(4S)-4,5,6,7-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) 2.81 8.06 -46.81 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.81 6.98 -9.98 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-(m-tolyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(m-tolyl)-2-[[(4R)-4,5,6,7-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) 2.78 8.06 -46.93 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.78 6.86 -10.01 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-(m-tolyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(m-tolyl)-2-[[(4S)-4,5,6,7-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) 2.78 8.06 -46.84 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.78 6.98 -9.9 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-(o-tolyl)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(o-tolyl)-2-[[(4R)-4,5,6,7-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) 2.76 8.3 -47.21 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.76 7.12 -9.95 2 3 0 41 300.427 4 ↓

Analogs

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Popular Name: N-(o-tolyl)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]acetamide N-(o-tolyl)-2-[[(4S)-4,5,6,7-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) 2.76 8.29 -47.32 3 3 1 46 301.435 4 ↓
Hi High (pH 8-9.5) 2.76 7.15 -10.01 2 3 0 41 300.427 4 ↓

Parameters Provided:

ring.id = 211908
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 = 211908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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