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Analogs

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Popular Name: (1R)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanol (1R)-1-(1-methylpyrazol-4-yl)-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) 1.21 3.34 -8.18 1 3 0 38 208.286 3 ↓

Analogs

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Popular Name: (1S)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanol (1S)-1-(1-methylpyrazol-4-yl)-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) 1.21 3.36 -8.19 1 3 0 38 208.286 3 ↓

Analogs

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Popular Name: (1R)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanol (1R)-1-(1-propylpyrazol-4-yl)-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) 2.08 4.97 -7.7 1 3 0 38 236.34 5 ↓

Analogs

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Popular Name: (1S)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanol (1S)-1-(1-propylpyrazol-4-yl)-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) 2.08 4.98 -7.6 1 3 0 38 236.34 5 ↓

Analogs

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Popular Name: (1R)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanol (1R)-1-(1-ethylpyrazol-4-yl)-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) 1.58 4.21 -7.96 1 3 0 38 222.313 4 ↓

Analogs

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Popular Name: (1S)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanol (1S)-1-(1-ethylpyrazol-4-yl)-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) 1.58 4.22 -7.91 1 3 0 38 222.313 4 ↓

Analogs

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Popular Name: (1R)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-1-(1-methylpyrazol-4-yl)-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) -0.49 3.91 -42.44 3 3 1 45 208.31 3 ↓
Hi High (pH 8-9.5) -0.49 3.57 -6.61 2 3 0 44 207.302 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-1-(1-methylpyrazol-4-yl)-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) -0.49 3.88 -45.14 3 3 1 45 208.31 3 ↓
Hi High (pH 8-9.5) -0.49 3.56 -6.51 2 3 0 44 207.302 3 ↓

Analogs

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Popular Name: (1R)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-1-(1-propylpyrazol-4-yl)-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) 0.39 5.53 -42.14 3 3 1 45 236.364 5 ↓
Hi High (pH 8-9.5) 0.39 5.21 -6.08 2 3 0 44 235.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-1-(1-propylpyrazol-4-yl)-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) 0.39 5.51 -44.88 3 3 1 45 236.364 5 ↓
Hi High (pH 8-9.5) 0.39 5.19 -5.87 2 3 0 44 235.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-1-(1-ethylpyrazol-4-yl)-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) -0.12 4.77 -42.22 3 3 1 45 222.337 4 ↓
Hi High (pH 8-9.5) -0.12 4.45 -6.36 2 3 0 44 221.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-1-(1-ethylpyrazol-4-yl)-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) -0.12 4.75 -44.95 3 3 1 45 222.337 4 ↓
Hi High (pH 8-9.5) -0.12 4.43 -6.13 2 3 0 44 221.329 4 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-N-methyl-1-(1-methylpyrazol…

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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) 1.76 5.61 -39.52 2 3 1 34 222.337 4 ↓
Hi High (pH 8-9.5) 1.76 4.43 -5.98 1 3 0 30 221.329 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-N-methyl-1-(1-methylpyrazol…

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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) 1.76 5.62 -37.27 2 3 1 34 222.337 4 ↓
Hi High (pH 8-9.5) 1.76 4.42 -6.24 1 3 0 30 221.329 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-N-methyl-1-(1-propylpyrazol…

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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) 2.64 7.24 -36.98 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.64 6.07 -5.83 1 3 0 30 249.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-N-methyl-1-(1-propylpyrazol…

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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) 2.64 7.09 -44.06 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.64 6.05 -5.48 1 3 0 30 249.383 6 ↓

Analogs

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Popular Name: (1R)-1-(1-ethylpyrazol-4-yl)-N-methyl-2-(2-thienyl)ethanamine (1R)-1-(1-ethylpyrazol-4-yl)-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.48 -37.03 2 3 1 34 236.364 5 ↓
Hi High (pH 8-9.5) 2.14 5.31 -6.1 1 3 0 30 235.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethylpyrazol-4-yl)-N-methyl-2-(2-thienyl)ethanamine (1S)-1-(1-ethylpyrazol-4-yl)-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.33 -44.15 2 3 1 34 236.364 5 ↓
Hi High (pH 8-9.5) 2.14 5.29 -5.76 1 3 0 30 235.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-N-ethyl-1-(1-methylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.44 -37.9 2 3 1 34 236.364 5 ↓
Hi High (pH 8-9.5) 2.14 5.36 -5.78 1 3 0 30 235.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-N-ethyl-1-(1-methylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.45 -35.87 2 3 1 34 236.364 5 ↓
Hi High (pH 8-9.5) 2.14 5.36 -6.03 1 3 0 30 235.356 5 ↓

Analogs

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Popular Name: (1R)-N-ethyl-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-N-ethyl-1-(1-propylpyrazol-…

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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) 3.02 8.08 -35.62 2 3 1 34 264.418 7 ↓
Hi High (pH 8-9.5) 3.02 6.99 -5.65 1 3 0 30 263.41 7 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-N-ethyl-1-(1-propylpyrazol-…

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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) 3.02 7.9 -42.57 2 3 1 34 264.418 7 ↓
Hi High (pH 8-9.5) 3.02 6.98 -5.26 1 3 0 30 263.41 7 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1S)-N-ethyl-1-(1-ethylpyrazol-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 7.31 -37.71 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.51 6.23 -5.55 1 3 0 30 249.383 6 ↓

Analogs

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Popular Name: (1R)-N-ethyl-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethanamine (1R)-N-ethyl-1-(1-ethylpyrazol-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 7.32 -35.62 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.51 6.23 -5.8 1 3 0 30 249.383 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1S)-1-(1-methylpyrazol-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.2 -38.65 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.64 6.12 -5.62 1 3 0 30 249.383 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-methylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1R)-1-(1-methylpyrazol-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.21 -36.39 2 3 1 34 250.391 6 ↓
Hi High (pH 8-9.5) 2.64 6.12 -5.89 1 3 0 30 249.383 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1S)-1-(1-propylpyrazol-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.83 -38.41 2 3 1 34 278.445 8 ↓
Hi High (pH 8-9.5) 3.52 7.74 -5.16 1 3 0 30 277.437 8 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-propylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1R)-1-(1-propylpyrazol-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.83 -36.15 2 3 1 34 278.445 8 ↓
Hi High (pH 8-9.5) 3.52 7.74 -5.46 1 3 0 30 277.437 8 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1S)-1-(1-ethylpyrazol-4-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.07 -38.44 2 3 1 34 264.418 7 ↓
Hi High (pH 8-9.5) 3.02 6.98 -5.41 1 3 0 30 263.41 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-ethylpyrazol-4-yl)-2-(2-thienyl)ethyl]propan-1-amine N-[(1R)-1-(1-ethylpyrazol-4-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.07 -36.21 2 3 1 34 264.418 7 ↓
Hi High (pH 8-9.5) 3.02 6.98 -5.74 1 3 0 30 263.41 7 ↓

Analogs

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Popular Name: (1R)-2-(1-ethylpyrazol-4-yl)-1-(5-ethyl-2-thienyl)ethanol (1R)-2-(1-ethylpyrazol-4-yl)-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) 2.38 5.81 -7.7 1 3 0 38 250.367 5 ↓

Analogs

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Popular Name: (1S)-2-(1-ethylpyrazol-4-yl)-1-(5-ethyl-2-thienyl)ethanol (1S)-2-(1-ethylpyrazol-4-yl)-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) 2.38 5.81 -7.28 1 3 0 38 250.367 5 ↓

Analogs

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Popular Name: (2S)-1-(1-ethylpyrazol-4-yl)-2-(3-methyl-2-thienyl)propan-2-ol (2S)-1-(1-ethylpyrazol-4-yl)-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) 2.54 5.16 -6.85 1 3 0 38 250.367 4 ↓

Analogs

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Popular Name: (2R)-1-(1-ethylpyrazol-4-yl)-2-(3-methyl-2-thienyl)propan-2-ol (2R)-1-(1-ethylpyrazol-4-yl)-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) 2.54 5.05 -6.88 1 3 0 38 250.367 4 ↓

Parameters Provided:

ring.id = 33064
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 33064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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