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Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) 2.31 4.1 -11.4 2 5 0 82 278.381 7 ↓
Mid Mid (pH 6-8) 2.77 1.86 -51.41 1 5 -1 85 277.373 7 ↓
Lo Low (pH 4.5-6) 2.31 5.07 -54.44 3 5 1 86 279.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) 2.31 3.92 -11.41 2 5 0 82 278.381 7 ↓
Mid Mid (pH 6-8) 2.77 1.75 -44.95 1 5 -1 85 277.373 7 ↓
Lo Low (pH 4.5-6) 2.31 4.93 -51.26 3 5 1 86 279.389 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) 1.43 2.28 -13.25 2 5 0 82 250.327 5 ↓
Mid Mid (pH 6-8) 1.89 0.21 -51.4 1 5 -1 85 249.319 5 ↓
Lo Low (pH 4.5-6) 1.43 3.47 -56.06 3 5 1 86 251.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) 1.43 2.46 -12.18 2 5 0 82 250.327 5 ↓
Mid Mid (pH 6-8) 1.89 0.36 -50.51 1 5 -1 85 249.319 5 ↓
Lo Low (pH 4.5-6) 1.43 3.37 -53.39 3 5 1 86 251.335 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.81 3.35 -11.42 2 5 0 82 264.354 6 ↓
Mid Mid (pH 6-8) 2.27 1.27 -49.7 1 5 -1 85 263.346 6 ↓
Lo Low (pH 4.5-6) 1.81 4.31 -53.57 3 5 1 86 265.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.81 3.17 -11.4 2 5 0 82 264.354 6 ↓
Mid Mid (pH 6-8) 2.27 1.08 -43.62 1 5 -1 85 263.346 6 ↓
Lo Low (pH 4.5-6) 1.81 4.17 -50.46 3 5 1 86 265.362 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) 2.11 3.66 -13.08 2 5 0 82 278.381 6 ↓
Mid Mid (pH 6-8) 2.56 1.59 -51.5 1 5 -1 85 277.373 6 ↓
Lo Low (pH 4.5-6) 2.11 4.59 -52.66 3 5 1 86 279.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) 2.11 3.85 -11.36 2 5 0 82 278.381 6 ↓
Mid Mid (pH 6-8) 2.56 1.79 -43.35 1 5 -1 85 277.373 6 ↓
Lo Low (pH 4.5-6) 2.11 4.8 -48.71 3 5 1 86 279.389 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.95 4.47 -11.38 2 5 0 82 292.408 7 ↓
Mid Mid (pH 6-8) 3.40 2.52 -47.86 1 5 -1 85 291.4 7 ↓
Lo Low (pH 4.5-6) 2.95 5.2 -57.4 3 5 1 86 293.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.95 4.32 -10.7 2 5 0 82 292.408 7 ↓
Mid Mid (pH 6-8) 3.40 2.67 -46.52 1 5 -1 85 291.4 7 ↓
Lo Low (pH 4.5-6) 2.95 5.02 -57.56 3 5 1 86 293.416 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(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) 2.57 3.87 -12.48 3 5 0 96 278.381 6 ↓
Mid Mid (pH 6-8) 3.03 1.97 -47.39 2 5 -1 99 277.373 6 ↓
Lo Low (pH 4.5-6) 2.57 4.17 -60.08 4 5 1 97 279.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 2.57 4.27 -12.25 3 5 0 96 278.381 6 ↓
Mid Mid (pH 6-8) 3.03 2.35 -45.22 2 5 -1 99 277.373 6 ↓
Lo Low (pH 4.5-6) 2.57 4.55 -59.4 4 5 1 97 279.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 3.32 6.12 -10.48 2 5 0 82 306.435 8 ↓
Mid Mid (pH 6-8) 3.78 4.19 -48.21 1 5 -1 85 305.427 8 ↓
Lo Low (pH 4.5-6) 3.32 5.88 -59.42 3 5 1 86 307.443 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 3.32 5.47 -12.2 2 5 0 82 306.435 8 ↓
Mid Mid (pH 6-8) 3.78 3.55 -46.29 1 5 -1 85 305.427 8 ↓
Lo Low (pH 4.5-6) 3.32 5.83 -55.54 3 5 1 86 307.443 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(6-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) 2.75 4.71 -11.41 2 5 0 82 292.408 7 ↓
Mid Mid (pH 6-8) 3.21 2.58 -46.89 1 5 -1 85 291.4 7 ↓
Lo Low (pH 4.5-6) 2.75 5.08 -57.17 3 5 1 86 293.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(6-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) 2.75 4.53 -11.32 2 5 0 82 292.408 7 ↓
Mid Mid (pH 6-8) 3.21 2.45 -46.83 1 5 -1 85 291.4 7 ↓
Lo Low (pH 4.5-6) 2.75 4.94 -59.69 3 5 1 86 293.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.87 2.92 -11 2 5 0 82 264.354 5 ↓
Mid Mid (pH 6-8) 2.33 0.96 -47.92 1 5 -1 85 263.346 5 ↓
Lo Low (pH 4.5-6) 1.87 3.68 -58.15 3 5 1 86 265.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.87 3.08 -12.99 2 5 0 82 264.354 5 ↓
Mid Mid (pH 6-8) 2.33 1.1 -46.62 1 5 -1 85 263.346 5 ↓
Lo Low (pH 4.5-6) 1.87 3.5 -58.49 3 5 1 86 265.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(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) 1.50 2.36 -13.17 3 5 0 96 250.327 4 ↓
Mid Mid (pH 6-8) 1.96 0.4 -47.4 2 5 -1 99 249.319 4 ↓
Lo Low (pH 4.5-6) 1.50 2.66 -60.3 4 5 1 97 251.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 1.50 2.76 -12.89 3 5 0 96 250.327 4 ↓
Mid Mid (pH 6-8) 1.96 0.79 -45.28 2 5 -1 99 249.319 4 ↓
Lo Low (pH 4.5-6) 1.50 3.04 -59.64 4 5 1 97 251.335 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 2.25 3.95 -11.42 2 5 0 82 278.381 6 ↓
Mid Mid (pH 6-8) 2.70 1.98 -46.97 1 5 -1 85 277.373 6 ↓
Lo Low (pH 4.5-6) 2.25 4.32 -56.46 3 5 1 86 279.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 2.25 3.77 -11.36 2 5 0 82 278.381 6 ↓
Mid Mid (pH 6-8) 2.70 1.8 -46.57 1 5 -1 85 277.373 6 ↓
Lo Low (pH 4.5-6) 2.25 4.18 -59 3 5 1 86 279.389 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 4.45 -10.74 2 5 0 82 292.408 6 ↓
Mid Mid (pH 6-8) 3.00 2.48 -48.39 1 5 -1 85 291.4 6 ↓
Lo Low (pH 4.5-6) 2.54 4.63 -59.09 3 5 1 86 293.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 4.23 -10.83 2 5 0 82 292.408 6 ↓
Mid Mid (pH 6-8) 3.00 2.24 -45.29 1 5 -1 85 291.4 6 ↓
Lo Low (pH 4.5-6) 2.54 4.61 -55.51 3 5 1 86 293.416 6 ↓

Analogs

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Popular Name: methyl 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) 2.39 4.49 -10.01 2 6 0 84 311.407 9 ↓
Mid Mid (pH 6-8) 2.85 2.42 -46.13 1 6 -1 87 310.399 9 ↓
Mid Mid (pH 6-8) 2.39 5.57 -46.36 3 6 1 89 312.415 9 ↓

Analogs

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Popular Name: methyl 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) 2.39 4.65 -11.03 2 6 0 84 311.407 9 ↓
Mid Mid (pH 6-8) 2.85 2.58 -49.14 1 6 -1 87 310.399 9 ↓
Mid Mid (pH 6-8) 2.39 5.87 -47.46 3 6 1 89 312.415 9 ↓

Analogs

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Popular Name: methyl 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) 1.51 3.06 -10.72 2 6 0 84 283.353 7 ↓
Mid Mid (pH 6-8) 1.97 0.99 -46.57 1 6 -1 87 282.345 7 ↓
Lo Low (pH 4.5-6) 1.51 3.8 -59.19 3 6 1 89 284.361 7 ↓

Analogs

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Popular Name: methyl 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) 1.51 3.84 -10.58 2 6 0 84 283.353 7 ↓
Mid Mid (pH 6-8) 1.97 1.76 -48.78 1 6 -1 87 282.345 7 ↓
Lo Low (pH 4.5-6) 1.51 3.77 -60.58 3 6 1 89 284.361 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) -1.09 3.82 -36.47 3 6 0 102 269.326 6 ↓
Hi High (pH 8-9.5) -0.63 0.5 -95.98 1 6 -2 101 267.31 6 ↓
Hi High (pH 8-9.5) -1.09 2.01 -62.43 2 6 -1 98 268.318 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) -1.09 4.12 -39.91 3 6 0 102 269.326 6 ↓
Hi High (pH 8-9.5) -0.63 1.09 -105.2 1 6 -2 101 267.31 6 ↓
Hi High (pH 8-9.5) -1.09 2.6 -54.21 2 6 -1 98 268.318 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) 0.38 0.35 -54.03 5 6 1 105 269.35 6 ↓
Hi High (pH 8-9.5) 0.84 -2.76 -55.3 3 6 -1 104 267.334 6 ↓
Mid Mid (pH 6-8) 0.84 -1.4 -67.14 4 6 0 109 268.342 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) 0.38 0.69 -54.01 5 6 1 105 269.35 6 ↓
Hi High (pH 8-9.5) 0.84 -2.59 -48.13 3 6 -1 104 267.334 6 ↓
Mid Mid (pH 6-8) 0.84 -1.56 -68.05 4 6 0 109 268.342 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) -0.21 5.41 -34.34 3 6 0 102 297.38 8 ↓
Mid Mid (pH 6-8) 0.25 3.33 -62.43 2 6 -1 106 296.372 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) -0.21 5.69 -36.72 3 6 0 102 297.38 8 ↓
Mid Mid (pH 6-8) 0.25 3.62 -74.87 2 6 -1 106 296.372 8 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanoic (2R)-2-amino-2-cyclopropyl-3-(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) -1.46 2.95 -41.35 4 6 0 114 255.299 5 ↓
Hi High (pH 8-9.5) -1.46 2.7 -45.41 3 6 -1 112 254.291 5 ↓
Hi High (pH 8-9.5) -1.00 0.73 -104.81 2 6 -2 115 253.283 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanoic (2S)-2-amino-2-cyclopropyl-3-(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) -1.46 2.94 -41.76 4 6 0 114 255.299 5 ↓
Hi High (pH 8-9.5) -1.00 0.74 -106.41 2 6 -2 115 253.283 5 ↓
Hi High (pH 8-9.5) -1.46 2.76 -46.24 3 6 -1 112 254.291 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanamide (2R)-2-amino-2-cyclopropyl-3-(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) 0.00 -0.94 -13.61 5 6 0 115 254.315 5 ↓
Mid Mid (pH 6-8) 0.46 -2.67 -66.47 5 6 0 120 254.315 5 ↓
Mid Mid (pH 6-8) 0.46 -2.93 -55.78 4 6 -1 118 253.307 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanamide (2S)-2-amino-2-cyclopropyl-3-(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) 0.00 -1.37 -13.77 5 6 0 115 254.315 5 ↓
Mid Mid (pH 6-8) 0.46 -3.48 -52.35 4 6 -1 118 253.307 5 ↓
Mid Mid (pH 6-8) 0.00 -1.09 -59.3 6 6 1 116 255.323 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanoic (2S)-2-cyclopropyl-3-(4-hydroxyp…

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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) -0.41 5.33 -34.36 3 6 0 102 297.38 7 ↓
Mid Mid (pH 6-8) 0.04 2.14 -66.45 2 6 -1 106 296.372 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(4-hydroxypyrimidin-2-yl)sulfanyl-2-(isopropylamino)propanoic (2R)-2-cyclopropyl-3-(4-hydroxyp…

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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) -0.41 5.08 -36.33 3 6 0 102 297.38 7 ↓
Mid Mid (pH 6-8) 0.04 3.02 -74.26 2 6 -1 106 296.372 7 ↓

Analogs

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Popular Name: methyl 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) 1.89 3.75 -10.02 2 6 0 84 297.38 8 ↓
Mid Mid (pH 6-8) 1.89 5.21 -45.17 3 6 1 89 298.388 8 ↓
Mid Mid (pH 6-8) 2.34 1.89 -46.53 1 6 -1 87 296.372 8 ↓

Analogs

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Popular Name: methyl 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) 1.89 3.89 -11.03 2 6 0 84 297.38 8 ↓
Mid Mid (pH 6-8) 2.34 2.65 -48.72 1 6 -1 87 296.372 8 ↓
Mid Mid (pH 6-8) 1.89 5.17 -46.25 3 6 1 89 298.388 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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) -0.71 4.64 -34.42 3 6 0 102 283.353 7 ↓
Hi High (pH 8-9.5) -0.71 2.89 -63.09 2 6 -1 98 282.345 7 ↓
Mid Mid (pH 6-8) -0.25 2.56 -62.56 2 6 -1 106 282.345 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(4-hydroxypyrimidin-2-yl)sulfanyl-propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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) -0.71 4.93 -37.35 3 6 0 102 283.353 7 ↓
Hi High (pH 8-9.5) -0.71 3.4 -54.85 2 6 -1 98 282.345 7 ↓
Mid Mid (pH 6-8) -0.25 2.86 -75.56 2 6 -1 106 282.345 7 ↓

Analogs

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Popular Name: methyl 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) 2.18 3.34 -10.15 2 6 0 84 311.407 8 ↓
Mid Mid (pH 6-8) 2.64 1.84 -52.59 1 6 -1 87 310.399 8 ↓
Mid Mid (pH 6-8) 2.18 5.34 -44.41 3 6 1 89 312.415 8 ↓

Analogs

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Popular Name: methyl 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) 2.18 4.42 -10.42 2 6 0 84 311.407 8 ↓
Mid Mid (pH 6-8) 2.64 3.26 -57.68 2 6 0 92 311.407 8 ↓
Mid Mid (pH 6-8) 2.64 2.33 -47.1 1 6 -1 87 310.399 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.43 6.24 -39.36 3 6 0 102 311.407 8 ↓
Mid Mid (pH 6-8) 0.89 4.33 -73.81 2 6 -1 106 310.399 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.43 5.94 -35.67 3 6 0 102 311.407 8 ↓
Mid Mid (pH 6-8) 0.89 4.02 -73.88 2 6 -1 106 310.399 8 ↓

Analogs

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Popular Name: methyl 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) 2.65 4.51 -10.32 3 6 0 98 311.407 8 ↓
Mid Mid (pH 6-8) 3.11 2.6 -50.67 2 6 -1 101 310.399 8 ↓
Lo Low (pH 4.5-6) 2.65 4.22 -61.79 4 6 1 100 312.415 8 ↓

Analogs

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Popular Name: methyl 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) 2.65 4.5 -10.13 3 6 0 98 311.407 8 ↓
Mid Mid (pH 6-8) 3.11 2.59 -52.41 2 6 -1 101 310.399 8 ↓
Lo Low (pH 4.5-6) 2.65 4.17 -61.64 4 6 1 100 312.415 8 ↓

Parameters Provided:

ring.id = 272221
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 = 272221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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