UCSF
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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-isoindolin-2-yl-ethanamine (1R)-1-cyclopropyl-2-isoindolin-…

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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) 1.06 4.59 -39.7 3 2 1 31 203.309 3 ↓
Lo Low (pH 4.5-6) 1.06 6.79 -127.54 4 2 2 32 204.317 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-isoindolin-2-yl-ethanamine (1S)-1-cyclopropyl-2-isoindolin-…

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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) 1.06 4.51 -39.84 3 2 1 31 203.309 3 ↓
Lo Low (pH 4.5-6) 1.06 6.54 -122.27 4 2 2 32 204.317 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-isoindolin-2-yl-N-methyl-ethanamine (1R)-1-cyclopropyl-2-isoindolin-…

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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) 1.97 8.12 -120.32 3 2 2 21 218.344 4 ↓
Mid Mid (pH 6-8) 1.97 5.91 -35.22 2 2 1 20 217.336 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-isoindolin-2-yl-N-methyl-ethanamine (1S)-1-cyclopropyl-2-isoindolin-…

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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) 1.97 8.07 -120.05 3 2 2 21 218.344 4 ↓
Mid Mid (pH 6-8) 1.97 5.54 -36.49 2 2 1 20 217.336 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-isoindolin-2-yl-ethanol (1R)-1-cyclopropyl-2-isoindolin-…

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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) 1.55 5.85 -36.81 2 2 1 25 204.293 3 ↓
Hi High (pH 8-9.5) 1.55 3.24 -4.33 1 2 0 23 203.285 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-isoindolin-2-yl-ethanol (1S)-1-cyclopropyl-2-isoindolin-…

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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) 1.55 6.26 -37.27 2 2 1 25 204.293 3 ↓
Hi High (pH 8-9.5) 1.55 3.63 -3.85 1 2 0 23 203.285 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-isoindolin-2-yl-ethanamine (1R)-1-cyclopropyl-N-ethyl-2-iso…

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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) 2.35 8.95 -120 3 2 2 21 232.371 5 ↓
Mid Mid (pH 6-8) 2.35 6.75 -33.99 2 2 1 20 231.363 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-isoindolin-2-yl-ethanamine (1S)-1-cyclopropyl-N-ethyl-2-iso…

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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) 2.35 8.87 -118.78 3 2 2 21 232.371 5 ↓
Mid Mid (pH 6-8) 2.35 6.35 -34.4 2 2 1 20 231.363 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-isoindolin-2-yl-ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-isoindol…

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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) 2.85 7.51 -34.71 2 2 1 20 245.39 6 ↓
Lo Low (pH 4.5-6) 2.85 9.71 -122.22 3 2 2 21 246.398 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-isoindolin-2-yl-ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-isoindol…

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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) 2.85 7.11 -35 2 2 1 20 245.39 6 ↓
Lo Low (pH 4.5-6) 2.85 9.63 -120.95 3 2 2 21 246.398 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-isoindolin-…

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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) 1.83 7.46 -41.43 2 3 1 40 242.346 4 ↓
Hi High (pH 8-9.5) 1.83 4.95 -8.33 1 3 0 39 241.338 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-isoindolin-…

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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) 1.83 6.5 -39.82 2 3 1 40 242.346 4 ↓
Hi High (pH 8-9.5) 1.83 3.79 -7.56 1 3 0 39 241.338 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-isoindolin-…

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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 8.7 -42.02 2 3 1 40 270.4 5 ↓
Mid Mid (pH 6-8) 2.50 6.44 -7.84 1 3 0 39 269.392 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-isoindolin-…

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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 7.83 -46.35 2 3 1 40 270.4 5 ↓
Mid Mid (pH 6-8) 2.50 6.4 -4.34 1 3 0 39 269.392 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-iso…

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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) 1.45 5.73 -41.84 3 3 1 54 228.319 3 ↓
Mid Mid (pH 6-8) 1.45 3.18 -8.54 2 3 0 53 227.311 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-iso…

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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) 1.45 6.18 -47.25 3 3 1 54 228.319 3 ↓
Mid Mid (pH 6-8) 1.45 3.96 -7.07 2 3 0 53 227.311 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-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) 2.20 8.38 -41.78 2 3 1 40 256.373 5 ↓
Mid Mid (pH 6-8) 2.20 5.92 -8.3 1 3 0 39 255.365 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-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) 2.20 8.16 -45.24 2 3 1 40 256.373 5 ↓
Mid Mid (pH 6-8) 2.20 5.88 -4.74 1 3 0 39 255.365 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-isoindolin-…

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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) 2.70 9.14 -42.42 2 3 1 40 270.4 6 ↓
Mid Mid (pH 6-8) 2.70 6.68 -8.39 1 3 0 39 269.392 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-isoindolin-…

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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) 2.70 8.91 -45.78 2 3 1 40 270.4 6 ↓
Mid Mid (pH 6-8) 2.70 6.63 -4.69 1 3 0 39 269.392 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanoic (2S)-2-amino-2-cyclopropyl-3-iso…

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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) -1.07 6.89 -80.07 4 4 1 72 247.318 4 ↓
Hi High (pH 8-9.5) -1.07 6.66 -45.84 3 4 0 71 246.31 4 ↓
Hi High (pH 8-9.5) -1.07 4.88 -50.5 2 4 -1 69 245.302 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanoic (2R)-2-amino-2-cyclopropyl-3-iso…

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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) -1.07 7.08 -75.33 4 4 1 72 247.318 4 ↓
Hi High (pH 8-9.5) -1.07 4.58 -51.98 2 4 -1 69 245.302 4 ↓
Hi High (pH 8-9.5) -1.07 6.76 -37.12 3 4 0 71 246.31 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-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) -0.32 9.2 -72.37 3 4 1 61 275.372 6 ↓
Hi High (pH 8-9.5) -0.32 8.77 -40.4 2 4 0 57 274.364 6 ↓
Mid Mid (pH 6-8) -0.32 8.26 -27.83 2 4 0 60 274.364 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-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) -0.32 9.23 -65.31 3 4 1 61 275.372 6 ↓
Hi High (pH 8-9.5) -0.32 8.88 -33.18 2 4 0 57 274.364 6 ↓
Mid Mid (pH 6-8) -0.32 6.98 -35.76 2 4 0 60 274.364 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-isoindolin-…

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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) -0.69 8.4 -74.76 3 4 1 61 261.345 5 ↓
Hi High (pH 8-9.5) -0.69 7.94 -40.07 2 4 0 57 260.337 5 ↓
Mid Mid (pH 6-8) -0.69 7.45 -29.87 2 4 0 60 260.337 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-isoindolin-…

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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) -0.69 8.27 -73.42 3 4 1 61 261.345 5 ↓
Hi High (pH 8-9.5) -0.69 8.1 -29.5 2 4 0 57 260.337 5 ↓
Mid Mid (pH 6-8) -0.69 8.6 -35.66 2 4 0 60 260.337 5 ↓

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) 1.90 6.96 -33.82 2 4 1 43 275.372 6 ↓
Hi High (pH 8-9.5) 1.90 5.27 -7.3 1 4 0 42 274.364 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) 1.90 8.63 -34.81 2 4 1 43 275.372 6 ↓
Hi High (pH 8-9.5) 1.90 6.15 -5.24 1 4 0 42 274.364 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) 2.28 9.29 -37.24 2 4 1 43 289.399 7 ↓
Hi High (pH 8-9.5) 2.28 7.92 -4.57 1 4 0 42 288.391 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) 2.28 9.23 -36.94 2 4 1 43 289.399 7 ↓
Hi High (pH 8-9.5) 2.28 6.72 -6.36 1 4 0 42 288.391 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanamide (2S)-2-amino-2-cyclopropyl-3-iso…

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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) 0.40 2.88 -35.96 5 4 1 74 246.334 4 ↓
Hi High (pH 8-9.5) 0.40 1.27 -7.43 4 4 0 72 245.326 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-isoindolin-2-yl-propanamide (2R)-2-amino-2-cyclopropyl-3-iso…

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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) 0.40 3.01 -39.48 5 4 1 74 246.334 4 ↓
Hi High (pH 8-9.5) 0.40 1.15 -7.83 4 4 0 72 245.326 4 ↓

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) 1.53 6.62 -35.01 3 4 1 57 261.345 5 ↓
Mid Mid (pH 6-8) 1.53 4.05 -5.44 2 4 0 56 260.337 5 ↓

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) 1.53 6.88 -40.23 3 4 1 57 261.345 5 ↓
Mid Mid (pH 6-8) 1.53 4.75 -5.18 2 4 0 56 260.337 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.90 7.56 -38.55 3 4 1 57 275.372 6 ↓
Mid Mid (pH 6-8) 1.90 4.98 -5.17 2 4 0 56 274.364 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.90 8.01 -35.99 3 4 1 57 275.372 6 ↓
Mid Mid (pH 6-8) 1.90 5.67 -5.07 2 4 0 56 274.364 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-propanamide (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) 1.15 5.63 -40.51 4 4 1 60 274.388 6 ↓
Hi High (pH 8-9.5) 1.15 4.3 -7.1 3 4 0 58 273.38 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-isoindolin-2-yl-propanamide (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) 1.15 5.85 -39.81 4 4 1 60 274.388 6 ↓
Hi High (pH 8-9.5) 1.15 3.25 -6.67 3 4 0 58 273.38 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-isoindolin-…

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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) 0.19 9.96 -72.8 3 4 1 61 289.399 7 ↓
Hi High (pH 8-9.5) 0.19 9.53 -40.47 2 4 0 57 288.391 7 ↓
Mid Mid (pH 6-8) 0.19 9.01 -27.79 2 4 0 60 288.391 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-isoindolin-…

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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) 0.19 10 -66.15 3 4 1 61 289.399 7 ↓
Hi High (pH 8-9.5) 0.19 9.63 -33.25 2 4 0 57 288.391 7 ↓
Mid Mid (pH 6-8) 0.19 7.74 -35.84 2 4 0 60 288.391 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanoic (2R)-2-cyclopropyl-3-isoindolin-…

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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) -0.02 9.32 -69.95 3 4 1 61 289.399 6 ↓
Hi High (pH 8-9.5) -0.02 9.32 -39.29 2 4 0 57 288.391 6 ↓
Mid Mid (pH 6-8) -0.02 8.43 -27.19 2 4 0 60 288.391 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanoic (2S)-2-cyclopropyl-3-isoindolin-…

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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) -0.02 9.17 -65.5 3 4 1 61 289.399 6 ↓
Hi High (pH 8-9.5) -0.02 9.34 -31.77 2 4 0 57 288.391 6 ↓
Mid Mid (pH 6-8) -0.02 7.37 -36.21 2 4 0 60 288.391 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.28 8.62 -38.12 2 4 1 43 289.399 7 ↓
Hi High (pH 8-9.5) 2.28 6.22 -5.75 1 4 0 42 288.391 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.28 8.91 -34.75 2 4 1 43 289.399 7 ↓
Hi High (pH 8-9.5) 2.28 6.69 -4.83 1 4 0 42 288.391 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-isoindolin-…

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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) 0.77 4.77 -40.63 4 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 0.77 1.59 -7.9 3 4 0 58 259.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-isoindolin-…

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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) 0.77 5.03 -37.37 4 4 1 60 260.361 5 ↓
Hi High (pH 8-9.5) 0.77 2.62 -8.08 3 4 0 58 259.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-isoindolin-…

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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) 1.65 6.38 -41.15 4 4 1 60 288.415 7 ↓
Hi High (pH 8-9.5) 1.65 5.08 -7.12 3 4 0 58 287.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-isoindolin-…

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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) 1.65 6.61 -40.44 4 4 1 60 288.415 7 ↓
Hi High (pH 8-9.5) 1.65 4.01 -6.57 3 4 0 58 287.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanamide (2R)-2-cyclopropyl-3-isoindolin-…

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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) 1.45 6.52 -40.96 4 4 1 60 288.415 6 ↓
Hi High (pH 8-9.5) 1.45 3.91 -6.34 3 4 0 58 287.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-isoindolin-2-yl-2-(isopropylamino)propanamide (2S)-2-cyclopropyl-3-isoindolin-…

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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) 1.45 5.05 -38.81 4 4 1 60 288.415 6 ↓
Hi High (pH 8-9.5) 1.45 4.5 -6.07 3 4 0 58 287.407 6 ↓

Parameters Provided:

ring.id = 245030
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 = 245030 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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