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Analogs

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Popular Name: N-[(2S)-2-(2-methylimidazol-1-yl)propyl]cyclopentanamine N-[(2S)-2-(2-methylimidazol-1-yl…

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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) 1.63 7.09 -48.93 2 3 1 34 208.329 4 ↓
Mid Mid (pH 6-8) 1.63 7.56 -95.31 3 3 2 36 209.337 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(2-methylimidazol-1-yl)propyl]cyclopentanamine N-[(2R)-2-(2-methylimidazol-1-yl…

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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) 1.63 7.13 -49.03 2 3 1 34 208.329 4 ↓
Mid Mid (pH 6-8) 1.63 7.6 -95.33 3 3 2 36 209.337 4 ↓

Analogs

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Popular Name: N-[(2S)-2-imidazol-1-ylpropyl]cyclopentanamine N-[(2S)-2-imidazol-1-ylpropyl]cy…

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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) 1.54 7.14 -48.1 2 3 1 34 194.302 4 ↓
Lo Low (pH 4.5-6) 1.54 7.83 -98.77 3 3 2 36 195.31 4 ↓

Analogs

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Popular Name: N-[(2R)-2-imidazol-1-ylpropyl]cyclopentanamine N-[(2R)-2-imidazol-1-ylpropyl]cy…

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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) 1.54 7.19 -47.95 2 3 1 34 194.302 4 ↓
Lo Low (pH 4.5-6) 1.54 7.87 -98.62 3 3 2 36 195.31 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(2-isopropylimidazol-1-yl)propyl]cyclopentanamine N-[(2S)-2-(2-isopropylimidazol-1…

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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) 2.69 8.14 -49.08 2 3 1 34 236.383 5 ↓
Mid Mid (pH 6-8) 2.69 8.75 -95.43 3 3 2 36 237.391 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(2-isopropylimidazol-1-yl)propyl]cyclopentanamine N-[(2R)-2-(2-isopropylimidazol-1…

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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) 2.69 8.18 -48.99 2 3 1 34 236.383 5 ↓
Mid Mid (pH 6-8) 2.69 8.79 -95.27 3 3 2 36 237.391 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(4,5-dimethylimidazol-1-yl)propyl]cyclopentanamine N-[(2S)-2-(4,5-dimethylimidazol-…

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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) 1.99 8.19 -48.23 2 3 1 34 222.356 4 ↓
Mid Mid (pH 6-8) 1.99 8.66 -98.46 3 3 2 36 223.364 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(4,5-dimethylimidazol-1-yl)propyl]cyclopentanamine N-[(2R)-2-(4,5-dimethylimidazol-…

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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) 1.99 8.19 -48.19 2 3 1 34 222.356 4 ↓
Mid Mid (pH 6-8) 1.99 8.66 -98.44 3 3 2 36 223.364 4 ↓

Analogs

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Popular Name: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]cyclopentanamine N-[2-(4,5-dimethylimidazol-1-yl)…

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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) 1.62 7.78 -49.29 2 3 1 34 208.329 4 ↓
Mid Mid (pH 6-8) 1.62 8.24 -100.24 3 3 2 36 209.337 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(2-ethylimidazol-1-yl)propyl]cyclopentanamine N-[(2S)-2-(2-ethylimidazol-1-yl)…

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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 7.74 -49.07 2 3 1 34 222.356 5 ↓
Mid Mid (pH 6-8) 2.20 8.2 -95.67 3 3 2 36 223.364 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(2-ethylimidazol-1-yl)propyl]cyclopentanamine N-[(2R)-2-(2-ethylimidazol-1-yl)…

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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 7.7 -49.28 2 3 1 34 222.356 5 ↓
Mid Mid (pH 6-8) 2.20 8.16 -95.31 3 3 2 36 223.364 5 ↓

Analogs

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Popular Name: N-[2-(2-ethylimidazol-1-yl)ethyl]cyclopentanamine N-[2-(2-ethylimidazol-1-yl)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) 1.84 7.16 -50.24 2 3 1 34 208.329 5 ↓
Mid Mid (pH 6-8) 1.84 7.51 -97.38 3 3 2 36 209.337 5 ↓

Analogs

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Popular Name: (1S,2R)-2-(2-imidazol-1-ylethylamino)cyclopentanecarbonitrile (1S,2R)-2-(2-imidazol-1-ylethyla…

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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) 0.83 7.14 -50.81 2 4 1 58 205.285 4 ↓
Hi High (pH 8-9.5) 0.83 5.95 -9.23 1 4 0 54 204.277 4 ↓
Mid Mid (pH 6-8) 0.83 6.46 -34.06 2 4 1 55 205.285 4 ↓

Analogs

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Popular Name: (1S,2S)-2-(2-imidazol-1-ylethylamino)cyclopentanecarbonitrile (1S,2S)-2-(2-imidazol-1-ylethyla…

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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) 0.83 6.93 -60.58 2 4 1 58 205.285 4 ↓
Hi High (pH 8-9.5) 0.83 5.77 -11.7 1 4 0 54 204.277 4 ↓
Mid Mid (pH 6-8) 0.83 7.45 -114.89 3 4 2 59 206.293 4 ↓

Analogs

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Popular Name: (1R,2R)-2-(2-imidazol-1-ylethylamino)cyclopentanecarbonitrile (1R,2R)-2-(2-imidazol-1-ylethyla…

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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) 0.83 7 -63.25 2 4 1 58 205.285 4 ↓
Hi High (pH 8-9.5) 0.83 5.77 -11.22 1 4 0 54 204.277 4 ↓
Mid Mid (pH 6-8) 0.83 6.28 -36.81 2 4 1 55 205.285 4 ↓

Analogs

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Popular Name: (1R,2S)-2-(2-imidazol-1-ylethylamino)cyclopentanecarbonitrile (1R,2S)-2-(2-imidazol-1-ylethyla…

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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) 0.83 7.1 -52.71 2 4 1 58 205.285 4 ↓
Hi High (pH 8-9.5) 0.83 6.16 -9.76 1 4 0 54 204.277 4 ↓
Mid Mid (pH 6-8) 0.83 7.62 -104.78 3 4 2 59 206.293 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1S)-2-imidazol-1-yl…

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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) 1.16 7.51 -44.41 2 4 1 58 219.312 4 ↓
Hi High (pH 8-9.5) 1.16 6.52 -8.71 1 4 0 54 218.304 4 ↓
Mid Mid (pH 6-8) 1.16 7.03 -34.12 2 4 1 55 219.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1R)-2-imidazol-1-yl…

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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) 1.16 7.41 -45.09 2 4 1 58 219.312 4 ↓
Hi High (pH 8-9.5) 1.16 6.68 -9.86 1 4 0 54 218.304 4 ↓
Mid Mid (pH 6-8) 1.16 7.19 -29.98 2 4 1 55 219.312 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(1S)-2-imidazol-1-yl…

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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) 1.16 7.49 -50.29 2 4 1 58 219.312 4 ↓
Hi High (pH 8-9.5) 1.16 6.45 -9.2 1 4 0 54 218.304 4 ↓
Mid Mid (pH 6-8) 1.16 6.96 -40.97 2 4 1 55 219.312 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(1R)-2-imidazol-1-yl…

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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) 1.16 7.06 -55.07 2 4 1 58 219.312 4 ↓
Hi High (pH 8-9.5) 1.16 6.35 -13.6 1 4 0 54 218.304 4 ↓
Mid Mid (pH 6-8) 1.16 7.57 -113.35 3 4 2 59 220.32 4 ↓

Analogs

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Popular Name: N-[2-(2-propylimidazol-1-yl)ethyl]cyclopentanamine N-[2-(2-propylimidazol-1-yl)ethy…

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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) 2.34 7.93 -50.44 2 3 1 34 222.356 6 ↓
Mid Mid (pH 6-8) 2.34 8.29 -98.58 3 3 2 36 223.364 6 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanol (1S,2R)-2-[[(1S)-2-imidazol-1-yl…

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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) 0.36 4.25 -38.57 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.36 3.24 -6.55 2 4 0 50 209.293 4 ↓
Lo Low (pH 4.5-6) 0.36 4.77 -93.71 4 4 2 56 211.309 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanol (1S,2R)-2-[[(1R)-2-imidazol-1-yl…

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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) 0.36 4.15 -38.45 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.36 3.4 -7.04 2 4 0 50 209.293 4 ↓
Lo Low (pH 4.5-6) 0.36 4.66 -94.47 4 4 2 56 211.309 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(1S)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanol (1S,2S)-2-[[(1S)-2-imidazol-1-yl…

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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) 0.36 3.97 -42.27 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.36 2.92 -7.02 2 4 0 50 209.293 4 ↓
Lo Low (pH 4.5-6) 0.36 4.49 -100.29 4 4 2 56 211.309 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(1R)-2-imidazol-1-yl-1-methyl-ethyl]amino]cyclopentanol (1S,2S)-2-[[(1R)-2-imidazol-1-yl…

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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) 0.36 3.5 -43.45 3 4 1 55 210.301 4 ↓
Hi High (pH 8-9.5) 0.36 2.82 -8.82 2 4 0 50 209.293 4 ↓
Lo Low (pH 4.5-6) 0.36 4.01 -103.17 4 4 2 56 211.309 4 ↓

Analogs

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Popular Name: N-[2-(2-methylimidazol-1-yl)ethyl]cyclopentanamine N-[2-(2-methylimidazol-1-yl)ethy…

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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) 1.27 6.56 -49.93 2 3 1 34 194.302 4 ↓
Mid Mid (pH 6-8) 1.27 7.04 -97.8 3 3 2 36 195.31 4 ↓

Analogs

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Popular Name: 1-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]cyclopentanamine 1-methyl-N-[2-(2-methylimidazol-…

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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) 1.71 6.9 -48.09 2 3 1 34 208.329 4 ↓
Mid Mid (pH 6-8) 1.71 7.37 -96.46 3 3 2 36 209.337 4 ↓

Analogs

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Popular Name: 2-[cyclopentyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic 2-[cyclopentyl-[2-(2-methylimida…

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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) -0.16 8.69 -38.29 1 5 0 62 251.33 6 ↓
Mid Mid (pH 6-8) -0.16 9.17 -62.78 2 5 1 64 252.338 6 ↓

Analogs

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Popular Name: 2-[cyclopentyl(2-imidazol-1-ylethyl)amino]acetic 2-[cyclopentyl(2-imidazol-1-ylet…

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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) -0.24 9.01 -37.6 1 5 0 62 237.303 6 ↓
Lo Low (pH 4.5-6) -0.24 9.52 -72.55 2 5 1 64 238.311 6 ↓

Analogs

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Popular Name: 2-[cyclopentyl-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]amino]acetic 2-[cyclopentyl-[2-(2-methyl-5-ni…

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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) -0.07 10.18 -29.86 1 8 0 108 296.327 7 ↓

Analogs

43434722
43434722
45696981
45696981
45699264
45699264
52277357
52277357
52277361
52277361

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Popular Name: N-cyclopentyl-N-[2-(2-methylimidazol-1-yl)ethyl]ethane-1,2-diamine N-cyclopentyl-N-[2-(2-methylimid…

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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 4.29 -85.83 4 4 2 50 238.379 6 ↓
Hi High (pH 8-9.5) 0.32 5.59 -44.19 3 4 1 48 237.371 6 ↓
Mid Mid (pH 6-8) 0.32 3.82 -51.03 3 4 1 49 237.371 6 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 69621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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