UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-(4-fluorophenyl)-2-methyl-1H-imidazol-5-yl]methanamine [4-(4-fluorophenyl)-2-methyl-1H-…

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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 3.38 -41.52 4 3 1 56 206.244 2 ↓
Hi High (pH 8-9.5) 1.27 2.97 -7.33 3 3 0 55 205.236 2 ↓

Analogs

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Popular Name: 2-methyl-4-(p-tolyl)-1H-imidazole-5-carboxylic 2-methyl-4-(p-tolyl)-1H-imidazol…

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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) 1.95 6.53 -60.45 1 4 -1 69 215.232 2 ↓
Mid Mid (pH 6-8) 1.95 6.94 -38.81 2 4 0 70 216.24 2 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-2-methyl-1H-imidazole-5-carboxylic 4-(4-fluorophenyl)-2-methyl-1H-i…

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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) 1.66 5.91 -56.36 1 4 -1 69 219.195 2 ↓
Mid Mid (pH 6-8) 1.66 6.32 -38.75 2 4 0 70 220.203 2 ↓

Analogs

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Popular Name: 2-[4-(4-butylphenyl)-1H-imidazol-5-yl]ethanamine 2-[4-(4-butylphenyl)-1H-imidazol…

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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 7.25 -42.29 4 3 1 56 244.362 6 ↓
Lo Low (pH 4.5-6) 2.69 7.73 -101.66 5 3 2 58 245.37 6 ↓

Analogs

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Popular Name: 1-[5-(4-butylphenyl)-1H-imidazol-2-yl]-N-methyl-methanamine 1-[5-(4-butylphenyl)-1H-imidazol…

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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) 3.13 7.68 -41.99 3 3 1 45 244.362 6 ↓
Hi High (pH 8-9.5) 3.13 6.28 -8.85 2 3 0 41 243.354 6 ↓

Analogs

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Popular Name: N-methyl-2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethanamine N-methyl-2-[5-(4-propylphenyl)-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) 2.97 7.63 -43.63 3 3 1 45 244.362 6 ↓
Lo Low (pH 4.5-6) 2.97 8.08 -104.18 4 3 2 47 245.37 6 ↓

Analogs

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Popular Name: 2-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(4-ethoxyphenyl)-1H-imidazo…

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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 5.63 -45.25 3 4 1 55 246.334 6 ↓
Lo Low (pH 4.5-6) 2.10 6.08 -106.87 4 4 2 56 247.342 6 ↓

Analogs

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Popular Name: 2-[4-(4-propoxyphenyl)-1H-imidazol-5-yl]ethanamine 2-[4-(4-propoxyphenyl)-1H-imidaz…

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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) 1.76 5.27 -44.16 4 4 1 66 246.334 6 ↓
Lo Low (pH 4.5-6) 1.76 5.75 -104.3 5 4 2 67 247.342 6 ↓

Analogs

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Popular Name: [4-(4-butoxyphenyl)-1H-imidazol-5-yl]methanamine [4-(4-butoxyphenyl)-1H-imidazol-…

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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) 2.52 5.29 -40.59 4 4 1 66 246.334 6 ↓
Hi High (pH 8-9.5) 2.52 4.88 -7.88 3 4 0 64 245.326 6 ↓
Lo Low (pH 4.5-6) 2.52 5.75 -109.44 5 4 2 67 247.342 6 ↓

Analogs

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Popular Name: [4-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-5-yl]methanamine [4-[4-(2-methoxyethoxy)phenyl]-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) 0.97 2.98 -42.07 4 5 1 75 248.306 6 ↓
Hi High (pH 8-9.5) 0.97 2.57 -10.19 3 5 0 73 247.298 6 ↓
Lo Low (pH 4.5-6) 0.97 3.44 -111.23 5 5 2 76 249.314 6 ↓

Analogs

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Popular Name: 2-[4-(4-butylphenyl)-2-methyl-1H-imidazol-5-yl]ethanamine 2-[4-(4-butylphenyl)-2-methyl-1H…

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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) 2.77 7.09 -42.24 4 3 1 56 258.389 6 ↓
Mid Mid (pH 6-8) 2.77 7.52 -97.6 5 3 2 58 259.397 6 ↓

Analogs

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Popular Name: 2-[5-(4-isobutylphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(4-isobutylphenyl)-1H-imida…

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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) 2.97 8.09 -43.4 3 3 1 45 258.389 6 ↓
Lo Low (pH 4.5-6) 2.97 8.54 -104.21 4 3 2 47 259.397 6 ↓

Analogs

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Popular Name: 2-[2-methyl-4-[4-[(1R)-1-methylpropyl]phenyl]-1H-imidazol-5-yl]ethanamine 2-[2-methyl-4-[4-[(1R)-1-methylp…

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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) 2.77 6.66 -42.26 4 3 1 56 258.389 5 ↓
Mid Mid (pH 6-8) 2.77 7.09 -97.8 5 3 2 58 259.397 5 ↓

Analogs

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Popular Name: N-methyl-2-[5-[4-[(1R)-1-methylpropyl]phenyl]-1H-imidazol-2-yl]ethanamine N-methyl-2-[5-[4-[(1R)-1-methylp…

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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) 3.52 7.98 -43.45 3 3 1 45 258.389 6 ↓
Lo Low (pH 4.5-6) 3.52 8.43 -104.21 4 3 2 47 259.397 6 ↓

Analogs

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Popular Name: N-methyl-2-[5-[4-[(1S)-1-methylpropyl]phenyl]-1H-imidazol-2-yl]ethanamine N-methyl-2-[5-[4-[(1S)-1-methylp…

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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) 3.52 7.98 -43.5 3 3 1 45 258.389 6 ↓
Lo Low (pH 4.5-6) 3.52 8.43 -104.16 4 3 2 47 259.397 6 ↓

Analogs

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Popular Name: 2-[2-methyl-4-(4-propoxyphenyl)-1H-imidazol-5-yl]ethanamine 2-[2-methyl-4-(4-propoxyphenyl)-…

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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 5.11 -44.02 4 4 1 66 260.361 6 ↓
Mid Mid (pH 6-8) 1.84 5.54 -100.14 5 4 2 67 261.369 6 ↓

Analogs

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Popular Name: 2-[4-(4-isobutoxyphenyl)-1H-imidazol-5-yl]ethanamine 2-[4-(4-isobutoxyphenyl)-1H-imid…

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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) 2.00 5.97 -44.03 4 4 1 66 260.361 6 ↓
Lo Low (pH 4.5-6) 2.00 6.45 -104.15 5 4 2 67 261.369 6 ↓

Analogs

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Popular Name: 1-[5-(4-isobutoxyphenyl)-1H-imidazol-2-yl]-N-methyl-methanamine 1-[5-(4-isobutoxyphenyl)-1H-imid…

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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) 2.44 6.4 -43.34 3 4 1 55 260.361 6 ↓
Hi High (pH 8-9.5) 2.44 4.99 -9.26 2 4 0 50 259.353 6 ↓

Analogs

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Popular Name: [4-(4-butoxyphenyl)-2-methyl-1H-imidazol-5-yl]methanamine [4-(4-butoxyphenyl)-2-methyl-1H-…

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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) 2.60 5.13 -40.28 4 4 1 66 260.361 6 ↓
Hi High (pH 8-9.5) 2.60 4.72 -7.87 3 4 0 64 259.353 6 ↓
Lo Low (pH 4.5-6) 2.60 5.55 -104.83 5 4 2 67 261.369 6 ↓

Analogs

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Popular Name: 2-[5-(3-ethyl-4-methoxy-phenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(3-ethyl-4-methoxy-phenyl)-…

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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) 2.57 6.19 -45.49 3 4 1 55 260.361 6 ↓
Lo Low (pH 4.5-6) 2.57 6.64 -107.45 4 4 2 56 261.369 6 ↓

Analogs

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Popular Name: 2-[5-(5-ethyl-2-methoxy-phenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(5-ethyl-2-methoxy-phenyl)-…

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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) 2.57 6.22 -44.64 3 4 1 55 260.361 6 ↓
Lo Low (pH 4.5-6) 2.57 6.67 -101.3 4 4 2 56 261.369 6 ↓

Analogs

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Popular Name: 2-[5-(4-ethoxy-3-methyl-phenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(4-ethoxy-3-methyl-phenyl)-…

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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) 2.48 6.37 -45.53 3 4 1 55 260.361 6 ↓
Lo Low (pH 4.5-6) 2.48 6.83 -107.38 4 4 2 56 261.369 6 ↓

Analogs

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Popular Name: 2-[5-(4-isopropoxyphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(4-isopropoxyphenyl)-1H-imi…

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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) 2.46 6.25 -45.03 3 4 1 55 260.361 6 ↓
Lo Low (pH 4.5-6) 2.46 6.7 -107.2 4 4 2 56 261.369 6 ↓

Analogs

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Popular Name: 4-(4-ethoxy-2,5-dimethyl-phenyl)-1H-imidazole-5-carboxylic 4-(4-ethoxy-2,5-dimethyl-phenyl)…

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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) 2.60 7.37 -58.21 1 5 -1 78 259.285 4 ↓
Lo Low (pH 4.5-6) 2.60 7.83 -44.4 2 5 0 79 260.293 4 ↓

Analogs

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Popular Name: 4-(4-butoxyphenyl)-1H-imidazole-5-carboxylic 4-(4-butoxyphenyl)-1H-imidazole-…

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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) 2.90 7.8 -59.44 1 5 -1 78 259.285 6 ↓
Lo Low (pH 4.5-6) 2.90 8.26 -46.24 2 5 0 79 260.293 6 ↓

Analogs

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Popular Name: 2-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(3,4-dimethoxyphenyl)-1H-im…

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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 4.61 -48.94 3 5 1 64 262.333 6 ↓
Lo Low (pH 4.5-6) 1.31 5.06 -112.24 4 5 2 65 263.341 6 ↓

Analogs

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Popular Name: 2-[5-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(2,5-dimethoxyphenyl)-1H-im…

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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 4.07 -45.11 3 5 1 64 262.333 6 ↓
Lo Low (pH 4.5-6) 1.71 4.52 -101.63 4 5 2 65 263.341 6 ↓

Analogs

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Popular Name: 2-[5-(2,4-dimethoxyphenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(2,4-dimethoxyphenyl)-1H-im…

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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 4.09 -46.64 3 5 1 64 262.333 6 ↓
Lo Low (pH 4.5-6) 1.71 4.54 -103.76 4 5 2 65 263.341 6 ↓

Analogs

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Popular Name: [4-[4-(2-methoxyethoxy)phenyl]-2-methyl-1H-imidazol-5-yl]methanamine [4-[4-(2-methoxyethoxy)phenyl]-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) 1.06 2.8 -40.97 4 5 1 75 262.333 6 ↓
Hi High (pH 8-9.5) 1.06 2.4 -10.1 3 5 0 73 261.325 6 ↓
Lo Low (pH 4.5-6) 1.06 3.25 -106.28 5 5 2 76 263.341 6 ↓

Analogs

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Popular Name: 4-[4-(2-methoxyethoxy)phenyl]-1H-imidazole-5-carboxylic 4-[4-(2-methoxyethoxy)phenyl]-1H…

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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) 1.36 5.5 -62.08 1 6 -1 87 261.257 6 ↓
Lo Low (pH 4.5-6) 1.36 5.95 -48.62 2 6 0 89 262.265 6 ↓

Analogs

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Popular Name: (2R)-2-[[4-(4-bromophenyl)-3H-imidazol-2-yl]sulfanyl]-N-ethyl-propanamide (2R)-2-[[4-(4-bromophenyl)-3H-im…

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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) 3.17 6.71 -9.05 2 4 0 58 354.273 5 ↓
Mid Mid (pH 6-8) 3.17 7.04 -40.7 3 4 1 59 355.281 5 ↓

Analogs

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Popular Name: (2S)-2-[[4-(4-bromophenyl)-3H-imidazol-2-yl]sulfanyl]-N-ethyl-propanamide (2S)-2-[[4-(4-bromophenyl)-3H-im…

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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) 3.17 6.7 -9.05 2 4 0 58 354.273 5 ↓
Mid Mid (pH 6-8) 3.17 7.02 -40.7 3 4 1 59 355.281 5 ↓

Analogs

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Popular Name: 2-[5-(4-ethoxy-3-fluoro-phenyl)-1H-imidazol-2-yl]-N-methyl-ethanamine 2-[5-(4-ethoxy-3-fluoro-phenyl)-…

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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) 2.19 5.71 -47 3 4 1 55 264.324 6 ↓
Lo Low (pH 4.5-6) 2.19 6.16 -111.55 4 4 2 56 265.332 6 ↓

Analogs

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Popular Name: 4-(3-fluoro-4-isopropoxy-phenyl)-1H-imidazole-5-carboxylic 4-(3-fluoro-4-isopropoxy-phenyl)…

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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) 2.30 6.92 -63.12 1 5 -1 78 263.248 4 ↓
Lo Low (pH 4.5-6) 2.30 7.38 -51.94 2 5 0 79 264.256 4 ↓

Analogs

6550129
6550129

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Popular Name: 4-(4-methyl-1H-imidazol-5-yl)aniline 4-(4-methyl-1H-imidazol-5-yl)ani…

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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) 0.90 4.46 -32.5 4 3 1 56 174.227 1 ↓
Mid Mid (pH 6-8) 0.90 4.01 -7.62 3 3 0 55 173.219 1 ↓
Mid Mid (pH 6-8) 0.90 4.07 -9.15 3 3 0 55 173.219 1 ↓

Analogs

39132755
39132755
39320392
39320392
66112249
66112249
66112250
66112250
12404792
12404792

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Popular Name: 4-(3,4-difluorophenyl)-1H-imidazol-2-amine 4-(3,4-difluorophenyl)-1H-imidaz…

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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) 1.66 5.85 -38.96 4 3 1 56 196.18 1 ↓
Hi High (pH 8-9.5) 1.66 5.4 -8.35 3 3 0 55 195.172 1 ↓
Hi High (pH 8-9.5) 1.66 5.36 -8.23 3 3 0 55 195.172 1 ↓

Analogs

45385199
45385199
5908688
5908688

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Popular Name: 4-(4-propylphenyl)-1H-imidazol-2-amine 4-(4-propylphenyl)-1H-imidazol-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) 2.71 7.96 -30.96 4 3 1 56 202.281 3 ↓
Hi High (pH 8-9.5) 2.71 7.46 -6.6 3 3 0 55 201.273 3 ↓
Hi High (pH 8-9.5) 2.71 7.5 -8.64 3 3 0 55 201.273 3 ↓

Analogs

12404729
12404729

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Popular Name: 4-(2,4,6-trimethylphenyl)-1H-imidazol-2-amine 4-(2,4,6-trimethylphenyl)-1H-imi…

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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) 2.60 7.61 -30.23 4 3 1 56 202.281 1 ↓
Hi High (pH 8-9.5) 2.60 7.11 -6.26 3 3 0 55 201.273 1 ↓
Hi High (pH 8-9.5) 2.60 7.24 -7.91 3 3 0 55 201.273 1 ↓

Analogs

34087574
34087574
5880183
5880183

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Popular Name: 4-(2-methoxy-5-methyl-phenyl)-1H-imidazol-2-amine 4-(2-methoxy-5-methyl-phenyl)-1H…

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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 5.79 -28.38 4 4 1 65 204.253 2 ↓
Hi High (pH 8-9.5) 1.84 5.29 -8.65 3 4 0 64 203.245 2 ↓
Hi High (pH 8-9.5) 1.84 5.65 -10.93 3 4 0 64 203.245 2 ↓

Analogs

5880183
5880183

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Popular Name: 4-(3-fluoro-4-methoxy-phenyl)-1H-imidazol-2-amine 4-(3-fluoro-4-methoxy-phenyl)-1H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 5.1 -37.97 4 4 1 65 208.216 2 ↓
Hi High (pH 8-9.5) 1.55 4.6 -9.57 3 4 0 64 207.208 2 ↓

Analogs

5908688
5908688

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Popular Name: 4-(4-tert-butylphenyl)-1H-imidazol-2-amine 4-(4-tert-butylphenyl)-1H-imidaz…

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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) 3.11 8.06 -30.84 4 3 1 56 216.308 2 ↓
Hi High (pH 8-9.5) 3.11 7.56 -6.49 3 3 0 55 215.3 2 ↓
Hi High (pH 8-9.5) 3.11 7.61 -8.55 3 3 0 55 215.3 2 ↓

Analogs

45385199
45385199

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Popular Name: 4-(4-butylphenyl)-1H-imidazol-2-amine 4-(4-butylphenyl)-1H-imidazol-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) 3.27 8.74 -30.9 4 3 1 56 216.308 4 ↓
Hi High (pH 8-9.5) 3.27 8.24 -6.53 3 3 0 55 215.3 4 ↓
Hi High (pH 8-9.5) 3.27 8.28 -8.62 3 3 0 55 215.3 4 ↓

Analogs

45385199
45385199

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Popular Name: 4-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-amine 4-[4-(2-methylpropyl)phenyl]-1H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 8.42 -30.64 4 3 1 56 216.308 3 ↓
Hi High (pH 8-9.5) 2.70 7.93 -6.53 3 3 0 55 215.3 3 ↓
Hi High (pH 8-9.5) 2.70 7.97 -8.49 3 3 0 55 215.3 3 ↓

Analogs

22130286
22130286
19091532
19091532

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Popular Name: 4-(2,5-dimethoxyphenyl)-1H-imidazol-2-amine 4-(2,5-dimethoxyphenyl)-1H-imida…

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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) 1.44 4.41 -29.42 4 5 1 74 220.252 3 ↓
Hi High (pH 8-9.5) 1.44 3.91 -9.41 3 5 0 73 219.244 3 ↓
Hi High (pH 8-9.5) 1.44 4.25 -11.23 3 5 0 73 219.244 3 ↓

Analogs

32256916
32256916
36159253
36159253
39236050
39236050
5908671
5908671

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Popular Name: 5-PHENYL-1H-IMIDAZOL-2-AMINE 5-PHENYL-1H-IMIDAZOL-2-AMINE

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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) 1.40 5.23 -7.14 3 3 0 55 159.192 1 ↓
Mid Mid (pH 6-8) 1.40 5.72 -31.5 4 3 1 56 160.2 1 ↓

Analogs

36157389
36157389
36157393
36157393
36159253
36159253
39236050
39236050

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Popular Name: 5-(4-methylphenyl)-1H-imidazol-2-amine 5-(4-methylphenyl)-1H-imidazol-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) 1.85 5.91 -7.14 3 3 0 55 173.219 1 ↓
Mid Mid (pH 6-8) 1.85 6.4 -31.48 4 3 1 56 174.227 1 ↓

Analogs

31891133
31891133
36156986
36156986

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Popular Name: 5-(4-fluorophenyl)-1H-imidazol-2-amine 5-(4-fluorophenyl)-1H-imidazol-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) 1.57 5.3 -7.43 3 3 0 55 177.182 1 ↓
Mid Mid (pH 6-8) 1.57 5.79 -35.59 4 3 1 56 178.19 1 ↓

Analogs

5907895
5907895

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Popular Name: 5-(4-bromophenyl)-1H-imidazol-2-amine 5-(4-bromophenyl)-1H-imidazol-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50117-2-O Pseudomonas Aeruginosa (cluster #2 Of 2), Other Other 3200 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50117 Z50117 Pseudomonas Aeruginosa 3200 0.59 Functional ≤ 10μM

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) 2.21 -2.54 -6.84 3 3 0 55 238.088 1 ↓
Mid Mid (pH 6-8) 2.21 -2.28 -35.03 4 3 1 56 239.096 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-bromophenyl)-3H-imidazol-2-yl]acetamide N-[4-(4-bromophenyl)-3H-imidazol…

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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) 1.95 -1.35 -8.74 2 4 0 58 280.125 2 ↓
Mid Mid (pH 6-8) 1.95 -1.09 -37.64 3 4 1 59 281.133 2 ↓

Analogs

44651834
44651834

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Popular Name: [5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanamine [5-[4-(trifluoromethyl)phenyl]-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) 1.78 3.84 -51.59 4 3 1 56 242.224 3 ↓
Hi High (pH 8-9.5) 1.78 3.45 -7.81 3 3 0 55 241.216 3 ↓
Hi High (pH 8-9.5) 1.78 3.42 -6.45 3 3 0 55 241.216 3 ↓

Parameters Provided:

ring.id = 26468
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 = 26468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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