UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5117603
5117603
5117619
5117619
13099542
13099542
29321221
29321221
29321225
29321225

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Popular Name: Ro-038799 Ro-038799

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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) 0.57 8.49 -52.1 2 7 1 88 255.298 5 ↓
Lo Low (pH 4.5-6) 0.57 8.96 -97.34 3 7 2 90 256.306 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]methyl]ethanamine N-[[(2S)-1-(3-imidazol-1-ylpropy…

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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) 1.00 10.15 -189.44 4 4 3 40 253.414 7 ↓
Mid Mid (pH 6-8) 1.00 8.31 -85.67 3 4 2 39 252.406 7 ↓
Mid Mid (pH 6-8) 1.00 7.79 -45.01 2 4 1 38 251.398 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]methyl]ethanamine N-[[(2R)-1-(3-imidazol-1-ylpropy…

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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) 1.00 10.17 -192.16 4 4 3 40 253.414 7 ↓
Mid Mid (pH 6-8) 1.00 9.66 -126.75 3 4 2 39 252.406 7 ↓
Mid Mid (pH 6-8) 1.00 8.29 -88.74 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(2S)-1-(3-imidazol-1-ylpropy…

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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 11.08 -188.57 4 4 3 40 281.468 7 ↓
Mid Mid (pH 6-8) 2.16 9.2 -83.32 3 4 2 39 280.46 7 ↓
Mid Mid (pH 6-8) 2.16 10.56 -124.37 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(2R)-1-(3-imidazol-1-ylpropy…

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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 11.11 -191.26 4 4 3 40 281.468 7 ↓
Mid Mid (pH 6-8) 2.16 10.6 -124.29 3 4 2 39 280.46 7 ↓
Mid Mid (pH 6-8) 2.16 9.21 -86.79 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]ethanamine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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 9.91 -167.09 4 4 3 40 253.414 7 ↓
Hi High (pH 8-9.5) 0.88 7.18 -43.92 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 0.88 7.69 -78.01 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]ethanamine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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 9.91 -166.59 4 4 3 40 253.414 7 ↓
Hi High (pH 8-9.5) 0.88 7.18 -43.95 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 0.88 7.69 -77.48 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]propan-1-amine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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 10.66 -169.2 4 4 3 40 267.441 8 ↓
Hi High (pH 8-9.5) 1.38 7.93 -44.89 2 4 1 38 265.425 8 ↓
Mid Mid (pH 6-8) 1.38 8.44 -79.17 3 4 2 39 266.433 8 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]propan-1-amine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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 10.66 -168.7 4 4 3 40 267.441 8 ↓
Hi High (pH 8-9.5) 1.38 7.93 -44.93 2 4 1 38 265.425 8 ↓
Mid Mid (pH 6-8) 1.38 8.44 -78.66 3 4 2 39 266.433 8 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]propan-2-amine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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 10.43 -167.21 4 4 3 40 267.441 7 ↓
Hi High (pH 8-9.5) 1.53 7.7 -42.69 2 4 1 38 265.425 7 ↓
Mid Mid (pH 6-8) 1.53 9.92 -110.4 3 4 2 39 266.433 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]propan-2-amine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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 10.43 -166.43 4 4 3 40 267.441 7 ↓
Hi High (pH 8-9.5) 1.53 7.71 -42.8 2 4 1 38 265.425 7 ↓
Mid Mid (pH 6-8) 1.53 9.92 -110.55 3 4 2 39 266.433 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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) 2.04 10.85 -166.82 4 4 3 40 281.468 7 ↓
Hi High (pH 8-9.5) 2.04 8.12 -41.38 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.04 8.63 -75.88 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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) 2.04 10.85 -166.42 4 4 3 40 281.468 7 ↓
Hi High (pH 8-9.5) 2.04 8.12 -41.38 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.04 10.34 -109.86 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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 11.36 -170.62 4 4 3 40 281.468 8 ↓
Hi High (pH 8-9.5) 1.62 8.62 -44.95 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 1.62 9.14 -79.45 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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 11.36 -170.01 4 4 3 40 281.468 8 ↓
Hi High (pH 8-9.5) 1.62 8.62 -44.93 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 1.62 9.14 -78.87 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methoxy-ethanamine N-[[(3S)-1-(3-imidazol-1-ylpropy…

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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 9.05 -168.33 4 5 3 49 283.44 9 ↓
Hi High (pH 8-9.5) 0.49 7.18 -45.86 2 5 1 44 281.424 9 ↓
Mid Mid (pH 6-8) 0.49 8.53 -111.75 3 5 2 48 282.432 9 ↓

Analogs

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Popular Name: N-[[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methyl]-2-methoxy-ethanamine N-[[(3R)-1-(3-imidazol-1-ylpropy…

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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 9.05 -167.01 4 5 3 49 283.44 9 ↓
Hi High (pH 8-9.5) 0.49 7.31 -45.66 2 5 1 44 281.424 9 ↓
Mid Mid (pH 6-8) 0.49 8.53 -111.1 3 5 2 48 282.432 9 ↓

Analogs

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Popular Name: N-[[1-(3-imidazol-1-ylpropyl)-4-piperidyl]methyl]ethanamine N-[[1-(3-imidazol-1-ylpropyl)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 9.94 -163.02 4 4 3 40 253.414 7 ↓
Hi High (pH 8-9.5) 0.88 7.2 -43.21 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 0.88 9.42 -106.79 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: N-[[1-(3-imidazol-1-ylpropyl)-4-piperidyl]methyl]propan-2-amine N-[[1-(3-imidazol-1-ylpropyl)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 10.46 -162.77 4 4 3 40 267.441 7 ↓
Hi High (pH 8-9.5) 1.53 7.72 -42.09 2 4 1 38 265.425 7 ↓
Mid Mid (pH 6-8) 1.53 9.95 -106.72 3 4 2 39 266.433 7 ↓

Analogs

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Popular Name: N-[[1-(3-imidazol-1-ylpropyl)-4-piperidyl]methyl]-2-methyl-propan-2-amine N-[[1-(3-imidazol-1-ylpropyl)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 10.88 -162.52 4 4 3 40 281.468 7 ↓
Hi High (pH 8-9.5) 2.04 8.14 -40.87 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.04 10.36 -106.17 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[1-(3-imidazol-1-ylpropyl)-4-piperidyl]methyl]-2-methoxy-ethanamine N-[[1-(3-imidazol-1-ylpropyl)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.49 9.06 -162.46 4 5 3 49 283.44 9 ↓
Hi High (pH 8-9.5) 0.49 7.2 -45.52 2 5 1 44 281.424 9 ↓
Mid Mid (pH 6-8) 0.49 8.55 -106.55 3 5 2 48 282.432 9 ↓

Analogs

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Popular Name: 1-(3-imidazol-1-ylpropyl)-4-methyl-piperidine-4-carboxylic 1-(3-imidazol-1-ylpropyl)-4-meth…

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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 10.02 -109.2 2 5 1 64 252.338 5 ↓
Mid Mid (pH 6-8) 0.56 9.51 -70.41 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: 4-ethyl-1-(3-imidazol-1-ylpropyl)piperidine-4-carboxylic 4-ethyl-1-(3-imidazol-1-ylpropyl…

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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) 0.89 10.49 -108.64 2 5 1 64 266.365 6 ↓
Mid Mid (pH 6-8) 0.89 9.98 -69.73 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 1-(3-imidazol-1-ylpropyl)-4-propyl-piperidine-4-carboxylic 1-(3-imidazol-1-ylpropyl)-4-prop…

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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 11.23 -108.51 2 5 1 64 280.392 7 ↓
Mid Mid (pH 6-8) 1.45 10.72 -69.89 1 5 0 62 279.384 7 ↓

Analogs

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Popular Name: (3S)-1-(3-imidazol-1-ylpropyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(3-imidazol-1-ylpropyl)-3…

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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 10.21 -99.44 2 5 1 64 252.338 5 ↓
Mid Mid (pH 6-8) 0.56 9.69 -58.56 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: (3R)-1-(3-imidazol-1-ylpropyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(3-imidazol-1-ylpropyl)-3…

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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 10.18 -98.14 2 5 1 64 252.338 5 ↓
Mid Mid (pH 6-8) 0.56 9.66 -58.04 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(3-imidazol-1-ylpropyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(3-imidazol-1-ylp…

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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) 0.89 10.74 -76.46 2 5 1 64 266.365 6 ↓
Mid Mid (pH 6-8) 0.89 10.23 -46.01 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(3-imidazol-1-ylpropyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(3-imidazol-1-ylp…

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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) 0.89 10.8 -80.47 2 5 1 64 266.365 6 ↓
Mid Mid (pH 6-8) 0.89 10.29 -46.76 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: (3S)-1-(3-imidazol-1-ylpropyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(3-imidazol-1-ylpropyl)-3…

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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 11.44 -99.13 2 5 1 64 280.392 7 ↓
Mid Mid (pH 6-8) 1.45 10.93 -57.76 1 5 0 62 279.384 7 ↓

Analogs

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Popular Name: (3R)-1-(3-imidazol-1-ylpropyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(3-imidazol-1-ylpropyl)-3…

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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 11.57 -80.4 2 5 1 64 280.392 7 ↓
Mid Mid (pH 6-8) 1.45 11.05 -46.64 1 5 0 62 279.384 7 ↓

Analogs

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Popular Name: (2R)-1-imidazol-1-yl-3-(4-methyl-1-piperidyl)propan-2-ol (2R)-1-imidazol-1-yl-3-(4-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) 0.53 6.61 -91.76 3 4 2 44 225.336 4 ↓
Mid Mid (pH 6-8) 0.53 6.09 -46.67 2 4 1 42 224.328 4 ↓

Analogs

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Popular Name: (3R,4R)-1-(3-imidazol-1-ylpropyl)-4-methyl-piperidin-3-amine (3R,4R)-1-(3-imidazol-1-ylpropyl…

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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 7.1 -88.11 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.04 4.95 -44.91 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.04 6.59 -41.79 3 4 1 48 223.344 4 ↓

Analogs

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Popular Name: (3R,4S)-1-(3-imidazol-1-ylpropyl)-4-methyl-piperidin-3-amine (3R,4S)-1-(3-imidazol-1-ylpropyl…

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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 6.76 -91.2 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.04 4.33 -48.82 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.04 6.25 -43.89 3 4 1 48 223.344 4 ↓

Analogs

42427824
42427824

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Popular Name: 2-[1-(3-imidazol-1-ylpropyl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(3-imidazol-1-ylpropyl)-4-p…

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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) 1.31 9.7 -155.22 4 4 3 40 253.414 7 ↓
Mid Mid (pH 6-8) 1.31 9.18 -100.28 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(3-imidazol-1-ylpropyl…

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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) 1.25 9.51 -173.8 4 4 3 40 253.414 7 ↓
Hi High (pH 8-9.5) 1.25 7.42 -47.99 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 1.25 7.93 -87.64 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: 2-[(2R)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(3-imidazol-1-ylpropyl…

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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) 1.25 9.51 -175.59 4 4 3 40 253.414 7 ↓
Hi High (pH 8-9.5) 1.25 6.87 -47.97 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 1.25 7.38 -86.18 3 4 2 39 252.406 7 ↓

Analogs

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Popular Name: 1-(3-imidazol-1-ylpropyl)piperidin-4-amine 1-(3-imidazol-1-ylpropyl)piperid…

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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) -0.44 3.7 -47.53 3 4 1 49 209.317 4 ↓
Mid Mid (pH 6-8) -0.44 4.21 -82.42 4 4 2 50 210.325 4 ↓
Lo Low (pH 4.5-6) -0.44 6.44 -172.35 5 4 3 51 211.333 4 ↓

Analogs

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Popular Name: 1-(3-imidazol-1-ylpropyl)-N-methyl-piperidin-4-amine 1-(3-imidazol-1-ylpropyl)-N-meth…

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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) 0.47 5.41 -42.69 2 4 1 38 223.344 5 ↓
Mid Mid (pH 6-8) 0.47 5.92 -77.97 3 4 2 39 224.352 5 ↓
Lo Low (pH 4.5-6) 0.47 8.15 -168.95 4 4 3 40 225.36 5 ↓

Analogs

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Popular Name: N-ethyl-1-(3-imidazol-1-ylpropyl)piperidin-4-amine N-ethyl-1-(3-imidazol-1-ylpropyl…

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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) 0.85 6.25 -41.5 2 4 1 38 237.371 6 ↓
Mid Mid (pH 6-8) 0.85 6.77 -77.16 3 4 2 39 238.379 6 ↓
Lo Low (pH 4.5-6) 0.85 8.99 -170.21 4 4 3 40 239.387 6 ↓

Analogs

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Popular Name: 1-(3-imidazol-1-ylpropyl)-N-propyl-piperidin-4-amine 1-(3-imidazol-1-ylpropyl)-N-prop…

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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) 1.35 7.02 -42.33 2 4 1 38 251.398 7 ↓
Mid Mid (pH 6-8) 1.35 7.53 -78.91 3 4 2 39 252.406 7 ↓
Lo Low (pH 4.5-6) 1.35 9.76 -173 4 4 3 40 253.414 7 ↓

Analogs

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Popular Name: [(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methanamine [(3R)-1-(3-imidazol-1-ylpropyl)-…

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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) -0.13 7.17 -169.58 5 4 3 51 225.36 5 ↓
Hi High (pH 8-9.5) -0.13 4.44 -49.76 3 4 1 49 223.344 5 ↓
Hi High (pH 8-9.5) -0.13 6.28 -44.49 3 4 1 48 223.344 5 ↓

Analogs

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Popular Name: [(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]methanamine [(3S)-1-(3-imidazol-1-ylpropyl)-…

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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) -0.13 7.17 -169.11 5 4 3 51 225.36 5 ↓
Hi High (pH 8-9.5) -0.13 4.44 -49.74 3 4 1 49 223.344 5 ↓
Hi High (pH 8-9.5) -0.13 6.3 -44.81 3 4 1 48 223.344 5 ↓

Analogs

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Popular Name: (2R)-1-(3-imidazol-1-ylpropyl)piperidine-2-carboxylic (2R)-1-(3-imidazol-1-ylpropyl)pi…

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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) -1.02 9.76 -71.91 2 5 1 64 238.311 5 ↓
Hi High (pH 8-9.5) -1.02 7.15 -48.07 0 5 -1 61 236.295 5 ↓
Mid Mid (pH 6-8) -1.02 9.24 -37.8 1 5 0 62 237.303 5 ↓

Analogs

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Popular Name: (2S)-1-(3-imidazol-1-ylpropyl)piperidine-2-carboxylic (2S)-1-(3-imidazol-1-ylpropyl)pi…

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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) -1.02 9.71 -66.72 2 5 1 64 238.311 5 ↓
Hi High (pH 8-9.5) -1.02 7.16 -47.97 0 5 -1 61 236.295 5 ↓
Mid Mid (pH 6-8) -1.02 9.19 -36.71 1 5 0 62 237.303 5 ↓

Analogs

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Popular Name: 2-[(2R)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]acetic 2-[(2R)-1-(3-imidazol-1-ylpropyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 10.22 -92.71 2 5 1 64 252.338 6 ↓
Mid Mid (pH 6-8) 0.71 9.7 -53.27 1 5 0 62 251.33 6 ↓

Analogs

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Popular Name: 2-[(2S)-1-(3-imidazol-1-ylpropyl)-2-piperidyl]acetic 2-[(2S)-1-(3-imidazol-1-ylpropyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 10.21 -91.19 2 5 1 64 252.338 6 ↓
Mid Mid (pH 6-8) 0.71 9.7 -52.96 1 5 0 62 251.33 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]-N-methyl-methanamine 1-[(3S)-1-(3-imidazol-1-ylpropyl…

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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) 0.85 9.05 -166.06 4 4 3 40 239.387 6 ↓
Hi High (pH 8-9.5) 0.85 7.1 -44.97 2 4 1 34 237.371 6 ↓
Mid Mid (pH 6-8) 0.85 8.54 -110.09 3 4 2 39 238.379 6 ↓

Analogs

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Popular Name: 1-[(3R)-1-(3-imidazol-1-ylpropyl)-3-piperidyl]-N-methyl-methanamine 1-[(3R)-1-(3-imidazol-1-ylpropyl…

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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) 0.85 9.05 -165.56 4 4 3 40 239.387 6 ↓
Hi High (pH 8-9.5) 0.85 7.23 -45.29 2 4 1 34 237.371 6 ↓
Mid Mid (pH 6-8) 0.85 8.54 -110.07 3 4 2 39 238.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-imidazol-1-ylpropyl)piperidin-3-amine (3S)-1-(3-imidazol-1-ylpropyl)pi…

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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) -0.44 6.1 -90.47 4 4 2 50 210.325 4 ↓
Mid Mid (pH 6-8) -0.44 5.59 -43.51 3 4 1 48 209.317 4 ↓
Mid Mid (pH 6-8) -0.44 6.43 -180.22 5 4 3 51 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-imidazol-1-ylpropyl)piperidin-3-amine (3R)-1-(3-imidazol-1-ylpropyl)pi…

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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) -0.44 6.1 -90.19 4 4 2 50 210.325 4 ↓
Mid Mid (pH 6-8) -0.44 5.91 -123.64 4 4 2 50 210.325 4 ↓
Mid Mid (pH 6-8) -0.44 5.59 -43.28 3 4 1 48 209.317 4 ↓

Parameters Provided:

ring.id = 414
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 = 414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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