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Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]pyrrolidine-2,5-dione 1-[(2R)-2-cyclopropyl-2-(methyla…

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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) 0.03 3.95 -34.61 2 4 1 54 197.258 4 ↓
Hi High (pH 8-9.5) 0.03 3.25 -7.85 1 4 0 49 196.25 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]pyrrolidine-2,5-dione 1-[(2S)-2-cyclopropyl-2-(methyla…

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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) 0.03 4.09 -34.01 2 4 1 54 197.258 4 ↓
Hi High (pH 8-9.5) 0.03 3.19 -7.65 1 4 0 49 196.25 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]pyrrolidine-2,5-dione 1-[(2R)-2-cyclopropyl-2-(ethylam…

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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 4.79 -33.26 2 4 1 54 211.285 5 ↓
Hi High (pH 8-9.5) 0.41 4.19 -7.65 1 4 0 49 210.277 5 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]pyrrolidine-2,5-dione 1-[(2S)-2-cyclopropyl-2-(ethylam…

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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 4.9 -32.34 2 4 1 54 211.285 5 ↓
Hi High (pH 8-9.5) 0.41 4.1 -7.36 1 4 0 49 210.277 5 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]pyrrolidine-2,5-dione 1-[(2R)-2-cyclopropyl-2-(propyla…

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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) 0.91 5.65 -33.44 2 4 1 54 225.312 6 ↓
Hi High (pH 8-9.5) 0.91 4.94 -7.59 1 4 0 49 224.304 6 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]pyrrolidine-2,5-dione 1-[(2S)-2-cyclopropyl-2-(propyla…

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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) 0.91 5.87 -33.17 2 4 1 54 225.312 6 ↓
Hi High (pH 8-9.5) 0.91 4.86 -7.23 1 4 0 49 224.304 6 ↓

Analogs

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Popular Name: (3R)-1-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3R)-1-[(2R)-2-cyclopropyl-2-(me…

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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) 0.50 4.54 -34.07 2 4 1 54 211.285 4 ↓
Hi High (pH 8-9.5) 0.50 3.76 -6.9 1 4 0 49 210.277 4 ↓
Hi High (pH 8-9.5) 0.50 3.55 -6.92 1 4 0 49 210.277 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3R)-1-[(2S)-2-cyclopropyl-2-(me…

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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) 0.50 4.68 -33.04 2 4 1 54 211.285 4 ↓
Hi High (pH 8-9.5) 0.50 3.45 -7.85 1 4 0 49 210.277 4 ↓
Hi High (pH 8-9.5) 0.50 3.45 -7.87 1 4 0 49 210.277 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3S)-1-[(2R)-2-cyclopropyl-2-(et…

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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) 0.88 5.39 -32.3 2 4 1 54 225.312 5 ↓
Hi High (pH 8-9.5) 0.88 4.79 -6.85 1 4 0 49 224.304 5 ↓
Hi High (pH 8-9.5) 0.88 4.72 -6.94 1 4 0 49 224.304 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3S)-1-[(2S)-2-cyclopropyl-2-(et…

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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) 0.88 5.49 -31.77 2 4 1 54 225.312 5 ↓
Hi High (pH 8-9.5) 0.88 4.71 -6.61 1 4 0 49 224.304 5 ↓
Hi High (pH 8-9.5) 0.88 4.7 -6.67 1 4 0 49 224.304 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(2,5-dioxop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.12 2.6 -11.81 1 5 0 73 221.26 4 ↓
Lo Low (pH 4.5-6) -0.12 3.7 -41.08 2 5 1 78 222.268 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(2,5-dioxop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.12 2.11 -10.85 1 5 0 73 221.26 4 ↓
Lo Low (pH 4.5-6) -0.12 3.62 -37.74 2 5 1 78 222.268 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(2,5-dioxopyrrolidin-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) -0.49 2.34 -11.42 2 5 0 87 207.233 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)propanenitrile (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) -0.49 1.91 -11.93 2 5 0 87 207.233 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3S)-1-[(2R)-2-cyclopropyl-2-(pr…

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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) 1.38 6.24 -32.36 2 4 1 54 239.339 6 ↓
Hi High (pH 8-9.5) 1.38 4.84 -6.25 1 4 0 49 238.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]-3-methyl-pyrrolidine-2,5-dione (3S)-1-[(2S)-2-cyclopropyl-2-(pr…

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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) 1.38 6.47 -32.59 2 4 1 54 239.339 6 ↓
Hi High (pH 8-9.5) 1.38 5.47 -6.6 1 4 0 49 238.331 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.56 4.3 -10.66 1 5 0 73 249.314 5 ↓
Lo Low (pH 4.5-6) 0.56 4.86 -39.74 2 5 1 78 250.322 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.56 3.86 -8.48 1 5 0 73 249.314 5 ↓
Lo Low (pH 4.5-6) 0.56 4.87 -38.92 2 5 1 78 250.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.76 4.22 -11.3 1 5 0 73 249.314 6 ↓
Lo Low (pH 4.5-6) 0.76 5.33 -41.14 2 5 1 78 250.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.76 3.98 -9.5 1 5 0 73 249.314 6 ↓
Lo Low (pH 4.5-6) 0.76 5.38 -40.06 2 5 1 78 250.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.26 3.46 -11.34 1 5 0 73 235.287 5 ↓
Lo Low (pH 4.5-6) 0.26 4.47 -38.7 2 5 1 78 236.295 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) 0.26 3.23 -9.54 1 5 0 73 235.287 5 ↓
Lo Low (pH 4.5-6) 0.26 4.42 -35.65 2 5 1 78 236.295 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) 0.34 4.65 -10.79 1 6 0 76 268.313 7 ↓
Mid Mid (pH 6-8) 0.34 5.79 -35.68 2 6 1 80 269.321 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) 0.34 4.1 -10.11 1 6 0 76 268.313 7 ↓
Mid Mid (pH 6-8) 0.34 5.3 -35 2 6 1 80 269.321 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) 0.64 6.22 -33.92 2 6 1 80 283.348 7 ↓
Mid Mid (pH 6-8) 0.64 4.14 -11.13 1 6 0 76 282.34 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) 0.64 5.51 -32.83 2 6 1 80 283.348 7 ↓
Mid Mid (pH 6-8) 0.64 5.16 -9.44 1 6 0 76 282.34 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) -0.41 2.91 -10.28 2 6 0 90 240.259 5 ↓
Mid Mid (pH 6-8) -0.41 3.22 -39.84 3 6 1 91 241.267 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) -0.41 2.5 -10.75 2 6 0 90 240.259 5 ↓
Mid Mid (pH 6-8) -0.41 2.81 -39.4 3 6 1 91 241.267 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -2.63 4.13 -32.47 2 6 0 94 240.259 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -2.63 4.34 -37.3 2 6 0 94 240.259 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.29 2.67 -40 4 6 1 97 268.337 7 ↓
Mid Mid (pH 6-8) -0.29 1.05 -11.1 3 6 0 93 267.329 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.29 2.57 -40.09 4 6 1 97 268.337 7 ↓
Mid Mid (pH 6-8) -0.29 1.67 -12.17 3 6 0 93 267.329 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) 0.34 3.97 -10.5 1 6 0 76 268.313 7 ↓
Mid Mid (pH 6-8) 0.34 5.04 -33.43 2 6 1 80 269.321 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) 0.34 4.74 -10.24 1 6 0 76 268.313 7 ↓
Mid Mid (pH 6-8) 0.34 5.3 -35.57 2 6 1 80 269.321 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanoic (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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 4.93 -31.21 2 6 0 94 254.286 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanoic (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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 5.74 -35.46 2 6 0 94 254.286 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanamide (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.79 1.34 -38.28 4 6 1 97 254.31 6 ↓
Mid Mid (pH 6-8) -0.79 0.31 -11.31 3 6 0 93 253.302 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(ethylamino)propanamide (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.79 1.89 -39.48 4 6 1 97 254.31 6 ↓
Mid Mid (pH 6-8) -0.79 0.91 -12.34 3 6 0 93 253.302 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) 0.84 4.69 -9.51 1 6 0 76 282.34 8 ↓
Mid Mid (pH 6-8) 0.84 6.07 -35.89 2 6 1 80 283.348 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) 0.84 5.04 -11.07 1 6 0 76 282.34 8 ↓
Mid Mid (pH 6-8) 0.84 6.13 -35.93 2 6 1 80 283.348 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -1.17 1.08 -12.6 3 6 0 93 239.275 5 ↓
Mid Mid (pH 6-8) -1.17 2.08 -41.95 4 6 1 97 240.283 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -1.17 -0.08 -12.97 3 6 0 93 239.275 5 ↓
Mid Mid (pH 6-8) -1.17 1.03 -42.22 4 6 1 97 240.283 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) 1.01 5.91 -10.18 1 6 0 76 296.367 8 ↓
Mid Mid (pH 6-8) 1.01 6.45 -32.42 2 6 1 80 297.375 8 ↓

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) 1.01 5.03 -10.41 1 6 0 76 296.367 8 ↓
Mid Mid (pH 6-8) 1.01 7.05 -33.68 2 6 1 80 297.375 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanoic (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -1.96 6.35 -35.76 2 6 0 94 268.313 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanoic (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -1.96 5.92 -35.15 2 6 0 94 268.313 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanamide (2R)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.50 1.24 -40.28 4 6 1 97 268.337 6 ↓
Mid Mid (pH 6-8) -0.50 1.47 -9.96 3 6 0 93 267.329 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(2,5-dioxopyrrolidin-1-yl)-2-(isopropylamino)propanamide (2S)-2-cyclopropyl-3-(2,5-dioxop…

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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) -0.50 2.43 -30.69 4 6 1 97 268.337 6 ↓
Mid Mid (pH 6-8) -0.50 2.01 -11.83 3 6 0 93 267.329 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) -0.04 3.1 -10.73 1 6 0 76 254.286 6 ↓
Mid Mid (pH 6-8) -0.04 4.37 -35.64 2 6 1 80 255.294 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) -0.04 3.93 -10.6 1 6 0 76 254.286 6 ↓
Mid Mid (pH 6-8) -0.04 4.88 -36.24 2 6 1 80 255.294 6 ↓

Parameters Provided:

ring.id = 245875
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 = 245875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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