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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-indolin-1-yl-ethanamine (1R)-1-cyclopropyl-2-indolin-1-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) 1.77 6.38 -37 3 2 1 31 203.309 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-indolin-1-yl-ethanamine (1S)-1-cyclopropyl-2-indolin-1-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) 1.77 6.69 -41.45 3 2 1 31 203.309 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-indolin-1-yl-N-methyl-ethanamine (1R)-1-cyclopropyl-2-indolin-1-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) 2.67 7.95 -32.68 2 2 1 20 217.336 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-indolin-1-yl-N-methyl-ethanamine (1S)-1-cyclopropyl-2-indolin-1-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) 2.67 7.97 -36.26 2 2 1 20 217.336 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methylindolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(2R)-2-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) 2.10 6.99 -37.68 3 2 1 31 217.336 3 ↓
Lo Low (pH 4.5-6) 2.10 6.93 -100.34 4 2 2 32 218.344 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methylindolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(2S)-2-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) 2.10 7.1 -41.41 3 2 1 31 217.336 3 ↓
Lo Low (pH 4.5-6) 2.10 7.29 -116.6 4 2 2 32 218.344 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-indolin-1-yl-ethanol (1R)-1-cyclopropyl-2-indolin-1-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) 2.26 5.92 -4.53 1 2 0 23 203.285 3 ↓
Lo Low (pH 4.5-6) 2.26 6.04 -32.11 2 2 1 25 204.293 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-indolin-1-yl-ethanol (1S)-1-cyclopropyl-2-indolin-1-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) 2.26 5.85 -4.67 1 2 0 23 203.285 3 ↓
Lo Low (pH 4.5-6) 2.26 6.2 -30.58 2 2 1 25 204.293 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methylindolin-1-yl]ethanol (1R)-1-cyclopropyl-2-[(2R)-2-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) 2.59 6.14 -4.54 1 2 0 23 217.312 3 ↓
Lo Low (pH 4.5-6) 2.59 6.7 -29.5 2 2 1 25 218.32 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methylindolin-1-yl]ethanol (1R)-1-cyclopropyl-2-[(2S)-2-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) 2.59 6.28 -4.67 1 2 0 23 217.312 3 ↓
Lo Low (pH 4.5-6) 2.59 6.53 -28.68 2 2 1 25 218.32 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-indolin-1-yl-ethanamine (1R)-1-cyclopropyl-N-ethyl-2-ind…

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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) 3.05 8.77 -31.4 2 2 1 20 231.363 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-indolin-1-yl-ethanamine (1S)-1-cyclopropyl-N-ethyl-2-ind…

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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) 3.05 8.79 -34.48 2 2 1 20 231.363 5 ↓

Analogs

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

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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) 3.55 9.53 -31.91 2 2 1 20 245.39 6 ↓

Analogs

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

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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) 3.55 9.55 -34.96 2 2 1 20 245.39 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2R)-2-methylindolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.00 8.01 -33.83 2 2 1 20 231.363 4 ↓
Lo Low (pH 4.5-6) 3.00 8.55 -95.42 3 2 2 21 232.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2S)-2-methylindolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.00 8.61 -36.21 2 2 1 20 231.363 4 ↓
Lo Low (pH 4.5-6) 3.00 8.51 -107.91 3 2 2 21 232.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methylindolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(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) 3.38 9.16 -34.71 2 2 1 20 245.39 5 ↓
Lo Low (pH 4.5-6) 3.38 9.28 -104.72 3 2 2 21 246.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methylindolin-1-yl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(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) 3.38 9.39 -31.21 2 2 1 20 245.39 5 ↓
Lo Low (pH 4.5-6) 3.38 9.29 -105.87 3 2 2 21 246.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropyl-2-[(2S)-2-methylindolin-1-yl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(2S)-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) 3.88 9.92 -35.18 2 2 1 20 259.417 6 ↓
Lo Low (pH 4.5-6) 3.88 10.04 -106.55 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropyl-2-[(2S)-2-methylindolin-1-yl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(2S)-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) 3.88 10.14 -31.51 2 2 1 20 259.417 6 ↓
Lo Low (pH 4.5-6) 3.88 10.11 -95.97 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2R)-2-methylindolin-1-yl]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) 2.86 6.64 -6.42 1 3 0 39 255.365 4 ↓
Lo Low (pH 4.5-6) 2.86 6.73 -31.53 2 3 1 40 256.373 4 ↓
Lo Low (pH 4.5-6) 2.86 7.9 -42.14 2 3 1 44 256.373 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2S)-2-methylindolin-1-yl]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) 2.86 6.7 -8.36 1 3 0 39 255.365 4 ↓
Lo Low (pH 4.5-6) 2.86 7.21 -31.4 2 3 1 40 256.373 4 ↓
Lo Low (pH 4.5-6) 2.86 8.24 -37.15 2 3 1 44 256.373 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(2R)-2-methylindolin-1-yl]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) 3.53 8.29 -4.27 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.53 8.01 -33.7 2 3 1 40 284.427 5 ↓
Lo Low (pH 4.5-6) 3.53 9.01 -37.36 2 3 1 44 284.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(2S)-2-methylindolin-1-yl]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) 3.53 8.19 -4.51 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.53 8.96 -33.05 2 3 1 40 284.427 5 ↓
Lo Low (pH 4.5-6) 3.53 9.29 -34.38 2 3 1 44 284.427 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2R)-2-methylindolin-1-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 2.49 6.39 -6.43 2 3 0 53 241.338 3 ↓
Lo Low (pH 4.5-6) 2.49 6.66 -46.28 3 3 1 55 242.346 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2S)-2-methylindolin-1-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 2.49 6.42 -9.47 2 3 0 53 241.338 3 ↓
Lo Low (pH 4.5-6) 2.49 6.72 -53.08 3 3 1 55 242.346 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 3.24 7.83 -8.16 1 3 0 39 269.392 5 ↓
Lo Low (pH 4.5-6) 3.24 9.03 -31.52 2 3 1 40 270.4 5 ↓
Lo Low (pH 4.5-6) 3.24 8.84 -40.54 2 3 1 44 270.4 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 3.24 8.03 -4.74 1 3 0 39 269.392 5 ↓
Lo Low (pH 4.5-6) 3.24 9.43 -35.84 2 3 1 40 270.4 5 ↓
Lo Low (pH 4.5-6) 3.24 9.01 -34.7 2 3 1 44 270.4 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(2S)-2-methylindolin-1-yl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(2S)-2-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) 3.74 8.77 -7.7 1 3 0 39 283.419 6 ↓
Lo Low (pH 4.5-6) 3.74 9.83 -31.53 2 3 1 40 284.427 6 ↓
Lo Low (pH 4.5-6) 3.74 9.73 -39.08 2 3 1 44 284.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(2S)-2-methylindolin-1-yl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(2S)-2-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) 3.74 8.78 -4.68 1 3 0 39 283.419 6 ↓
Lo Low (pH 4.5-6) 3.74 10.2 -36.31 2 3 1 40 284.427 6 ↓
Lo Low (pH 4.5-6) 3.74 9.77 -35.12 2 3 1 44 284.427 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-indolin-1-yl-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-indolin-1-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) 2.53 6.43 -10.06 1 3 0 39 241.338 4 ↓
Lo Low (pH 4.5-6) 2.53 7.49 -47.43 2 3 1 44 242.346 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-indolin-1-yl-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-indolin-1-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) 2.53 6.52 -5.19 1 3 0 39 241.338 4 ↓
Lo Low (pH 4.5-6) 2.53 7.94 -42.52 2 3 1 44 242.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-indolin-1-yl-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-indolin-1-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) 3.20 7.2 -7.75 1 3 0 39 269.392 5 ↓
Lo Low (pH 4.5-6) 3.20 8.63 -46.79 2 3 1 44 270.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-indolin-1-yl-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-indolin-1-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) 3.20 7.85 -5.04 1 3 0 39 269.392 5 ↓
Lo Low (pH 4.5-6) 3.20 8.57 -38.17 2 3 1 44 270.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-indolin-1-yl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-ind…

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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) 2.16 5.83 -7.04 2 3 0 53 227.311 3 ↓
Lo Low (pH 4.5-6) 2.16 6.14 -46.35 3 3 1 55 228.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-indolin-1-yl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-ind…

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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) 2.16 6.1 -9.14 2 3 0 53 227.311 3 ↓
Lo Low (pH 4.5-6) 2.16 6.44 -52.7 3 3 1 55 228.319 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-indolin-1-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) 2.91 7.29 -9.39 1 3 0 39 255.365 5 ↓
Lo Low (pH 4.5-6) 2.91 8.26 -44.73 2 3 1 44 256.373 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-indolin-1-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) 2.91 7.67 -4.97 1 3 0 39 255.365 5 ↓
Lo Low (pH 4.5-6) 2.91 8.72 -39.74 2 3 1 44 256.373 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-indolin-1-yl-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-indolin-1-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) 3.41 8.04 -9.54 1 3 0 39 269.392 6 ↓
Lo Low (pH 4.5-6) 3.41 9.02 -45.5 2 3 1 44 270.4 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-indolin-1-yl-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-indolin-1-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) 3.41 8.41 -4.89 1 3 0 39 269.392 6 ↓
Lo Low (pH 4.5-6) 3.41 9.48 -40.19 2 3 1 44 270.4 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 0.72 9.43 -23.02 2 4 0 60 288.391 6 ↓
Hi High (pH 8-9.5) 0.72 8.64 -43.32 1 4 -1 55 287.383 6 ↓
Lo Low (pH 4.5-6) 0.72 9.19 -54.56 3 4 1 61 289.399 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 0.72 9.54 -30.83 2 4 0 60 288.391 6 ↓
Hi High (pH 8-9.5) 0.72 8.54 -47.67 1 4 -1 55 287.383 6 ↓
Lo Low (pH 4.5-6) 0.72 9.37 -45.85 3 4 1 61 289.399 6 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2R)-2-methylindolin-1-yl]propanamide (2S)-2-amino-2-cyclopropyl-3-[(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) 1.43 3.81 -42.21 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 1.43 3.78 -8.51 4 4 0 72 259.353 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2S)-2-methylindolin-1-yl]propanamide (2S)-2-amino-2-cyclopropyl-3-[(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) 1.43 3.84 -48.22 5 4 1 74 260.361 4 ↓
Mid Mid (pH 6-8) 1.43 4.16 -5.89 4 4 0 72 259.353 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) 2.56 7.39 -4.57 2 4 0 56 274.364 5 ↓
Mid Mid (pH 6-8) 2.56 7.6 -36.78 3 4 1 57 275.372 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) 2.56 7.28 -4.92 2 4 0 56 274.364 5 ↓
Mid Mid (pH 6-8) 2.56 7.57 -42.24 3 4 1 57 275.372 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) 2.94 8.21 -4.63 2 4 0 56 288.391 6 ↓
Mid Mid (pH 6-8) 2.94 8.5 -41.66 3 4 1 57 289.399 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) 2.94 8.02 -4.26 2 4 0 56 288.391 6 ↓
Mid Mid (pH 6-8) 2.94 8.33 -35.45 3 4 1 57 289.399 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 2.18 6.14 -36.12 4 4 1 63 288.415 6 ↓
Hi High (pH 8-9.5) 2.18 5.12 -5.5 3 4 0 58 287.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methylindolin-1-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) 2.18 6.6 -35.71 4 4 1 63 288.415 6 ↓
Hi High (pH 8-9.5) 2.18 5.7 -5.05 3 4 0 58 287.407 6 ↓

Parameters Provided:

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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 = 243564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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