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Analogs

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Popular Name: (3R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-1-(1,5-dimethylpyra…

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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) 0.44 2.49 -56.39 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.44 1.53 -14.64 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-1-(1,5-dimethylpyra…

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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) 0.44 2.51 -55.72 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.44 1.4 -15.91 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-1-(1,5-dimethylpyra…

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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) 0.44 2.52 -55.66 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.44 1.53 -17.53 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-1-(1,5-dimethylpyra…

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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) 0.44 2.46 -56.33 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.44 1.39 -14.92 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) -1.22 -0.74 -54.24 3 6 1 83 287.409 4 ↓
Hi High (pH 8-9.5) -1.22 -1.07 -14.14 2 6 0 81 286.401 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-methyl-N-…

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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) -1.22 -0.68 -58.81 3 6 1 83 287.409 4 ↓
Hi High (pH 8-9.5) -1.22 -1.03 -13.13 2 6 0 81 286.401 4 ↓

Analogs

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Popular Name: (3R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(3-isopropyl-1-methyl-py…

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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) 0.94 3.31 -60.84 2 5 1 69 286.421 4 ↓
Mid Mid (pH 6-8) 0.94 2.11 -14.69 1 5 0 64 285.413 4 ↓

Analogs

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Popular Name: (3S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(3-isopropyl-1-methyl-py…

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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) 0.94 3.3 -60.67 2 5 1 69 286.421 4 ↓
Mid Mid (pH 6-8) 0.94 2.12 -15.26 1 5 0 64 285.413 4 ↓

Analogs

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Popular Name: (3R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 0.04 1.17 -59.41 3 5 1 79 258.367 3 ↓
Mid Mid (pH 6-8) 0.04 -0.02 -14.24 2 5 0 75 257.359 3 ↓

Analogs

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Popular Name: (3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 0.04 1.17 -60.07 3 5 1 79 258.367 3 ↓
Mid Mid (pH 6-8) 0.04 -0.02 -15.8 2 5 0 75 257.359 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1R)-1-(1,3,5-…

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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) 0.67 2.99 -55.32 2 5 1 69 286.421 3 ↓
Mid Mid (pH 6-8) 0.67 2.07 -15.43 1 5 0 64 285.413 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1S)-1-(1,3,5-…

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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) 0.67 2.88 -58.21 2 5 1 69 286.421 3 ↓
Mid Mid (pH 6-8) 0.67 2.35 -14.82 1 5 0 64 285.413 3 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1R)-1-(1,3,5-…

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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) 0.67 3.04 -54.49 2 5 1 69 286.421 3 ↓
Mid Mid (pH 6-8) 0.67 2.28 -18.09 1 5 0 64 285.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1S)-1-(1,3,5-…

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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) 0.67 2.99 -56.55 2 5 1 69 286.421 3 ↓
Mid Mid (pH 6-8) 0.67 2.58 -15.41 1 5 0 64 285.413 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(1-ethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-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) 0.60 2.86 -56.34 2 5 1 69 272.394 4 ↓
Mid Mid (pH 6-8) 0.60 1.89 -14.29 1 5 0 64 271.386 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(1-ethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-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) 0.60 2.91 -55.63 2 5 1 69 272.394 4 ↓
Mid Mid (pH 6-8) 0.60 1.83 -14.96 1 5 0 64 271.386 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(1-ethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-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) 0.60 2.91 -55.56 2 5 1 69 272.394 4 ↓
Mid Mid (pH 6-8) 0.60 1.89 -16.6 1 5 0 64 271.386 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(1-ethylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-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) 0.60 2.85 -56.44 2 5 1 69 272.394 4 ↓
Mid Mid (pH 6-8) 0.60 1.84 -14.62 1 5 0 64 271.386 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-1-(1-ethyl-3,5-dime…

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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) 1.04 3.83 -56.36 2 5 1 69 300.448 4 ↓
Mid Mid (pH 6-8) 1.04 2.98 -14.85 1 5 0 64 299.44 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-1-(1-ethyl-3,5-dime…

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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) 1.04 3.91 -54.11 2 5 1 69 300.448 4 ↓
Mid Mid (pH 6-8) 1.04 2.86 -15.89 1 5 0 64 299.44 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-1-(1-ethyl-3,5-dime…

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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) 1.04 3.71 -58.07 2 5 1 69 300.448 4 ↓
Mid Mid (pH 6-8) 1.04 3.57 -17.97 1 5 0 64 299.44 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-1-(1-ethyl-3,5-dime…

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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) 1.04 3.87 -54.98 2 5 1 69 300.448 4 ↓
Mid Mid (pH 6-8) 1.04 3.09 -14.95 1 5 0 64 299.44 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-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) 0.22 2.05 -55.9 2 5 1 69 258.367 3 ↓
Mid Mid (pH 6-8) 0.22 0.97 -15.22 1 5 0 64 257.359 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-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) 0.22 2 -56.58 2 5 1 69 258.367 3 ↓
Mid Mid (pH 6-8) 0.22 1.02 -14.57 1 5 0 64 257.359 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-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) 0.22 2 -56.54 2 5 1 69 258.367 3 ↓
Mid Mid (pH 6-8) 0.22 0.97 -14.79 1 5 0 64 257.359 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-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) 0.22 2.03 -55.89 2 5 1 69 258.367 3 ↓
Mid Mid (pH 6-8) 0.22 1.02 -16.84 1 5 0 64 257.359 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thian-3-amine (3R)-1,1-dioxo-N-[(1,3,5-trimeth…

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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) 0.11 2.39 -60.21 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.11 1.2 -15.51 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thian-3-amine (3S)-1,1-dioxo-N-[(1,3,5-trimeth…

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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) 0.11 2.39 -59.49 2 5 1 69 272.394 3 ↓
Mid Mid (pH 6-8) 0.11 1.19 -15.53 1 5 0 64 271.386 3 ↓

Analogs

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Popular Name: (3R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1-tert-butylpyrazol-4-y…

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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) 0.85 3.51 -58.21 2 5 1 69 286.421 4 ↓
Mid Mid (pH 6-8) 0.85 2.29 -13.6 1 5 0 64 285.413 4 ↓

Analogs

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Popular Name: (3S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1-tert-butylpyrazol-4-y…

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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) 0.85 3.5 -59.08 2 5 1 69 286.421 4 ↓
Mid Mid (pH 6-8) 0.85 2.3 -15.38 1 5 0 64 285.413 4 ↓

Analogs

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Popular Name: (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1-ethylpyrazol-4-yl)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) 0.04 2.35 -59.09 2 5 1 69 258.367 4 ↓
Mid Mid (pH 6-8) 0.04 1.15 -14.18 1 5 0 64 257.359 4 ↓

Analogs

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Popular Name: (3S)-N-[(1-ethylpyrazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1-ethylpyrazol-4-yl)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) 0.04 2.35 -59.93 2 5 1 69 258.367 4 ↓
Mid Mid (pH 6-8) 0.04 1.15 -15.96 1 5 0 64 257.359 4 ↓

Parameters Provided:

ring.id = 286910
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 = 286910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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