UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-(hydroxymethyl)phenyl]-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-[3-(hydroxymethyl)phenyl]-2-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 5.09 -26.77 2 8 0 113 290.279 5 ↓
Mid Mid (pH 6-8) 0.28 5.52 -47.54 3 8 1 114 291.287 5 ↓

Analogs

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Popular Name: N-(2-carbamothioylphenyl)-2-imidazol-1-yl-acetamide N-(2-carbamothioylphenyl)-2-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) 0.55 6.45 -39.01 4 5 1 74 261.33 4 ↓
Mid Mid (pH 6-8) 0.55 5.97 -20.37 3 5 0 73 260.322 4 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-imidazol-1-yl-acetamide N-(2-cyanoethyl)-N-(3,5-dimethyl…

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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) 1.32 10.6 -20.3 0 5 0 62 282.347 5 ↓
Mid Mid (pH 6-8) 1.32 11.11 -46.76 1 5 1 63 283.355 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 0.68 8.39 -28.64 3 11 0 155 388.384 8 ↓
Lo Low (pH 4.5-6) 0.68 8.86 -59.29 4 11 1 156 389.392 8 ↓

Analogs

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Popular Name: N-(4-carbamimidoylphenyl)-2-(4-nitroimidazol-1-yl)acetamide N-(4-carbamimidoylphenyl)-2-(4-n…

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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) -0.73 5.83 -55.33 5 9 1 144 289.275 5 ↓
Lo Low (pH 4.5-6) -0.73 6.3 -94.82 6 9 2 146 290.283 5 ↓

Analogs

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Popular Name: N-(4-carbamimidoylphenyl)-2-(2-nitroimidazol-1-yl)acetamide N-(4-carbamimidoylphenyl)-2-(2-n…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 6000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 6000 0.35 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) -0.54 6.24 -50.33 5 9 1 144 289.275 5 ↓
Lo Low (pH 4.5-6) -0.54 6.72 -85.88 6 9 2 146 290.283 5 ↓

Analogs

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Popular Name: N-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(3,5-difluoro-4-iodo-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) 2.23 8.94 -26.94 1 7 0 93 422.129 4 ↓
Mid Mid (pH 6-8) 2.23 9.37 -52.29 2 7 1 94 423.137 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 10.61 -19.06 1 9 0 119 360.37 7 ↓
Mid Mid (pH 6-8) 2.76 11.04 -40.88 2 9 1 120 361.378 7 ↓

Analogs

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Popular Name: (2S)-N-[4-(2-amino-2-oxo-ethoxy)phenyl]-2-imidazol-1-yl-propanamide (2S)-N-[4-(2-amino-2-oxo-ethoxy)…

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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) -0.05 4.57 -48.07 4 7 1 100 289.315 6 ↓
Mid Mid (pH 6-8) -0.05 3.74 -22.4 3 7 0 99 288.307 6 ↓

Analogs

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Popular Name: (2R)-N-[4-(2-amino-2-oxo-ethoxy)phenyl]-2-imidazol-1-yl-propanamide (2R)-N-[4-(2-amino-2-oxo-ethoxy)…

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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) -0.05 4.55 -47.61 4 7 1 100 289.315 6 ↓
Mid Mid (pH 6-8) -0.05 3.73 -22.23 3 7 0 99 288.307 6 ↓

Analogs

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Popular Name: (2S)-2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide (2S)-2-imidazol-1-yl-N-[4-(2,2,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 8.32 -41.51 2 5 1 57 328.314 7 ↓
Mid Mid (pH 6-8) 2.04 7.49 -18.55 1 5 0 56 327.306 7 ↓

Analogs

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Popular Name: (2R)-2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propanamide (2R)-2-imidazol-1-yl-N-[4-(2,2,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 8.31 -41 2 5 1 57 328.314 7 ↓
Mid Mid (pH 6-8) 2.04 7.49 -18.3 1 5 0 56 327.306 7 ↓

Analogs

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Popular Name: (2R)-N-[3-(diethylaminomethyl)phenyl]-2-imidazol-1-yl-propanamide (2R)-N-[3-(diethylaminomethyl)ph…

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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) 1.69 10.41 -82.41 3 5 2 53 302.422 7 ↓
Hi High (pH 8-9.5) 1.69 7.5 -13.57 1 5 0 50 300.406 7 ↓
Mid Mid (pH 6-8) 1.69 9.59 -50.33 2 5 1 51 301.414 7 ↓

Analogs

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Popular Name: (2S)-N-[3-(diethylaminomethyl)phenyl]-2-imidazol-1-yl-propanamide (2S)-N-[3-(diethylaminomethyl)ph…

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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) 1.69 10.4 -81.28 3 5 2 53 302.422 7 ↓
Hi High (pH 8-9.5) 1.69 7.48 -13.91 1 5 0 50 300.406 7 ↓
Mid Mid (pH 6-8) 1.69 9.57 -48.86 2 5 1 51 301.414 7 ↓

Analogs

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Popular Name: (2R)-N-[2-[(1S)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-2-imidazol-1-yl-propanamide (2R)-N-[2-[(1S)-2-cyano-1-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) 1.37 10.13 -41.12 2 5 1 72 315.422 6 ↓
Mid Mid (pH 6-8) 1.37 9.31 -19.45 1 5 0 71 314.414 6 ↓

Analogs

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Popular Name: (2R)-N-[2-[(1R)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-2-imidazol-1-yl-propanamide (2R)-N-[2-[(1R)-2-cyano-1-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) 1.37 10.13 -41.39 2 5 1 72 315.422 6 ↓
Mid Mid (pH 6-8) 1.37 9.31 -18.58 1 5 0 71 314.414 6 ↓

Analogs

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Popular Name: (2S)-N-[2-[(1S)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-2-imidazol-1-yl-propanamide (2S)-N-[2-[(1S)-2-cyano-1-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) 1.37 10.14 -41.46 2 5 1 72 315.422 6 ↓
Mid Mid (pH 6-8) 1.37 9.31 -18.66 1 5 0 71 314.414 6 ↓

Analogs

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Popular Name: (2S)-N-[2-[(1R)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-2-imidazol-1-yl-propanamide (2S)-N-[2-[(1R)-2-cyano-1-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) 1.37 10.14 -40.54 2 5 1 72 315.422 6 ↓
Mid Mid (pH 6-8) 1.37 9.31 -19.51 1 5 0 71 314.414 6 ↓

Analogs

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Popular Name: N-(3-ethynylphenyl)-N-isopropyl-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(3-ethynylphenyl)-N-isopropyl-…

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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 11.92 -24.67 0 7 0 84 326.356 5 ↓
Lo Low (pH 4.5-6) 1.62 12.35 -47.6 1 7 1 85 327.364 5 ↓

Analogs

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Popular Name: N-(cyanomethyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-N-phenyl-acetamide N-(cyanomethyl)-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) 1.00 9.84 -17.77 0 8 0 108 299.29 5 ↓

Analogs

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Popular Name: N-tert-butyl-3-[[(2R)-2-(2-isopropylimidazol-1-yl)propanoyl]amino]-2-methyl-benzamide N-tert-butyl-3-[[(2R)-2-(2-isopr…

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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) 3.04 9.36 -34.03 3 6 1 77 371.505 6 ↓
Hi High (pH 8-9.5) 3.04 8.75 -15.28 2 6 0 76 370.497 6 ↓

Analogs

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Popular Name: N-tert-butyl-3-[[(2S)-2-(2-isopropylimidazol-1-yl)propanoyl]amino]-2-methyl-benzamide N-tert-butyl-3-[[(2S)-2-(2-isopr…

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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) 3.04 9.38 -34.03 3 6 1 77 371.505 6 ↓
Hi High (pH 8-9.5) 3.04 8.78 -15.32 2 6 0 76 370.497 6 ↓

Analogs

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Popular Name: 4-chloro-N-methyl-3-[[2-(2-methyl-4-nitro-imidazol-1-yl)acetyl]amino]benzamide 4-chloro-N-methyl-3-[[2-(2-methy…

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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) 0.77 6.67 -30.87 2 9 0 122 351.75 5 ↓
Mid Mid (pH 6-8) 0.77 7.1 -49.57 3 9 1 123 352.758 5 ↓

Analogs

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Popular Name: N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-imidazol-1-yl-acetamide N-[2-[(2R)-2-cyanopropyl]sulfany…

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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) 1.72 9.81 -43.57 2 5 1 72 301.395 6 ↓
Mid Mid (pH 6-8) 1.72 9.3 -18.84 1 5 0 71 300.387 6 ↓

Analogs

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Popular Name: N-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-2-imidazol-1-yl-acetamide N-[2-[(2S)-2-cyanopropyl]sulfany…

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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) 1.72 9.81 -43.54 2 5 1 72 301.395 6 ↓
Mid Mid (pH 6-8) 1.72 9.3 -18.81 1 5 0 71 300.387 6 ↓

Analogs

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Popular Name: (2S)-2-imidazol-1-yl-N-phenyl-propanamide (2S)-2-imidazol-1-yl-N-phenyl-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) 1.16 7.16 -37.77 2 4 1 48 216.264 3 ↓
Mid Mid (pH 6-8) 1.16 6.33 -14.51 1 4 0 47 215.256 3 ↓

Analogs

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Popular Name: (2R)-2-imidazol-1-yl-N-phenyl-propanamide (2R)-2-imidazol-1-yl-N-phenyl-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) 1.16 7.15 -37.54 2 4 1 48 216.264 3 ↓
Mid Mid (pH 6-8) 1.16 6.33 -14.35 1 4 0 47 215.256 3 ↓

Analogs

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Popular Name: (2S)-N-(4-tert-butylphenyl)-2-imidazol-1-yl-propanamide (2S)-N-(4-tert-butylphenyl)-2-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) 2.87 9.48 -37.41 2 4 1 48 272.372 4 ↓
Mid Mid (pH 6-8) 2.87 8.65 -14.25 1 4 0 47 271.364 4 ↓

Analogs

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Popular Name: (2R)-N-(4-tert-butylphenyl)-2-imidazol-1-yl-propanamide (2R)-N-(4-tert-butylphenyl)-2-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) 2.87 9.47 -37.15 2 4 1 48 272.372 4 ↓
Mid Mid (pH 6-8) 2.87 8.65 -14.02 1 4 0 47 271.364 4 ↓

Analogs

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Popular Name: (2S)-N-(4-fluorophenyl)-2-imidazol-1-yl-propanamide (2S)-N-(4-fluorophenyl)-2-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) 1.33 7.23 -40.18 2 4 1 48 234.254 3 ↓
Mid Mid (pH 6-8) 1.33 6.4 -15.4 1 4 0 47 233.246 3 ↓

Analogs

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Popular Name: (2R)-N-(4-fluorophenyl)-2-imidazol-1-yl-propanamide (2R)-N-(4-fluorophenyl)-2-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) 1.33 7.22 -39.98 2 4 1 48 234.254 3 ↓
Mid Mid (pH 6-8) 1.33 6.4 -15.12 1 4 0 47 233.246 3 ↓

Analogs

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Popular Name: 4-[[(2S)-2-imidazol-1-ylpropanoyl]amino]benzamide 4-[[(2S)-2-imidazol-1-ylpropanoy…

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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) -0.02 3.96 -47.35 4 6 1 91 259.289 4 ↓
Mid Mid (pH 6-8) -0.02 3.13 -23.52 3 6 0 90 258.281 4 ↓

Analogs

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Popular Name: 4-[[(2R)-2-imidazol-1-ylpropanoyl]amino]benzamide 4-[[(2R)-2-imidazol-1-ylpropanoy…

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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) -0.02 3.94 -47.32 4 6 1 91 259.289 4 ↓
Mid Mid (pH 6-8) -0.02 3.12 -23.32 3 6 0 90 258.281 4 ↓

Analogs

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Popular Name: (2S)-N-[2-(dimethylaminomethyl)phenyl]-2-imidazol-1-yl-propanamide (2S)-N-[2-(dimethylaminomethyl)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) 0.92 9.39 -94.31 3 5 2 53 274.368 5 ↓
Mid Mid (pH 6-8) 0.92 8.56 -56.37 2 5 1 51 273.36 5 ↓

Analogs

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Popular Name: (2R)-N-[2-(dimethylaminomethyl)phenyl]-2-imidazol-1-yl-propanamide (2R)-N-[2-(dimethylaminomethyl)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) 0.92 9.37 -93.91 3 5 2 53 274.368 5 ↓
Mid Mid (pH 6-8) 0.92 8.55 -56.75 2 5 1 51 273.36 5 ↓

Analogs

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Popular Name: (2R)-2-imidazol-1-yl-N-(3-propoxyphenyl)propanamide (2R)-2-imidazol-1-yl-N-(3-propox…

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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) 2.07 8.18 -38.26 2 5 1 57 274.344 6 ↓
Mid Mid (pH 6-8) 2.07 7.36 -14.14 1 5 0 56 273.336 6 ↓

Analogs

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Popular Name: (2S)-2-imidazol-1-yl-N-(3-propoxyphenyl)propanamide (2S)-2-imidazol-1-yl-N-(3-propox…

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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) 2.07 8.17 -38.29 2 5 1 57 274.344 6 ↓
Mid Mid (pH 6-8) 2.07 7.34 -14.16 1 5 0 56 273.336 6 ↓

Analogs

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Popular Name: (2S)-N-[3-(difluoromethoxy)phenyl]-2-imidazol-1-yl-propanamide (2S)-N-[3-(difluoromethoxy)pheny…

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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) 1.75 6.74 -42.21 2 5 1 57 282.27 5 ↓
Mid Mid (pH 6-8) 1.75 5.91 -18.58 1 5 0 56 281.262 5 ↓

Analogs

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Popular Name: (2R)-N-[3-(difluoromethoxy)phenyl]-2-imidazol-1-yl-propanamide (2R)-N-[3-(difluoromethoxy)pheny…

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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) 1.75 6.72 -41.93 2 5 1 57 282.27 5 ↓
Mid Mid (pH 6-8) 1.75 5.9 -18.55 1 5 0 56 281.262 5 ↓

Analogs

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Popular Name: (2R)-N-(3-ethoxyphenyl)-2-imidazol-1-yl-propanamide (2R)-N-(3-ethoxyphenyl)-2-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) 1.57 7.38 -38.47 2 5 1 57 260.317 5 ↓
Mid Mid (pH 6-8) 1.57 6.56 -14.34 1 5 0 56 259.309 5 ↓

Analogs

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Popular Name: (2S)-N-(3-ethoxyphenyl)-2-imidazol-1-yl-propanamide (2S)-N-(3-ethoxyphenyl)-2-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) 1.57 7.37 -38.43 2 5 1 57 260.317 5 ↓
Mid Mid (pH 6-8) 1.57 6.54 -14.37 1 5 0 56 259.309 5 ↓

Analogs

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Popular Name: (2S)-N-(5-chloro-2-hydroxy-phenyl)-2-imidazol-1-yl-propanamide (2S)-N-(5-chloro-2-hydroxy-pheny…

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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 4.94 -38.82 3 5 1 68 266.708 3 ↓
Mid Mid (pH 6-8) 1.55 4.11 -15.09 2 5 0 67 265.7 3 ↓

Analogs

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Popular Name: (2R)-N-(5-chloro-2-hydroxy-phenyl)-2-imidazol-1-yl-propanamide (2R)-N-(5-chloro-2-hydroxy-pheny…

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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 4.92 -39.09 3 5 1 68 266.708 3 ↓
Mid Mid (pH 6-8) 1.55 4.1 -15.01 2 5 0 67 265.7 3 ↓

Analogs

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Popular Name: (2S)-N-(3-allyloxyphenyl)-2-imidazol-1-yl-propanamide (2S)-N-(3-allyloxyphenyl)-2-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) 1.84 7.97 -39.94 2 5 1 57 272.328 6 ↓
Mid Mid (pH 6-8) 1.84 7.15 -18.08 1 5 0 56 271.32 6 ↓

Analogs

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Popular Name: (2R)-N-(3-allyloxyphenyl)-2-imidazol-1-yl-propanamide (2R)-N-(3-allyloxyphenyl)-2-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) 1.84 7.96 -39.63 2 5 1 57 272.328 6 ↓
Mid Mid (pH 6-8) 1.84 7.13 -17.93 1 5 0 56 271.32 6 ↓

Analogs

36783956
36783956

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Popular Name: 4-chloro-3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoic 4-chloro-3-[[2-(2-ethylimidazol-…

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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) 1.98 8.29 -66.98 2 6 0 88 307.737 5 ↓
Hi High (pH 8-9.5) 1.98 7.87 -62.52 1 6 -1 87 306.729 5 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(2-bromophenyl)-2-(2-methyl-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) 1.73 8.53 -20.31 1 7 0 93 339.149 4 ↓
Mid Mid (pH 6-8) 1.73 8.96 -42.27 2 7 1 94 340.157 4 ↓

Analogs

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Popular Name: 2-(2-methyl-4-nitro-imidazol-1-yl)-N-(p-tolyl)acetamide 2-(2-methyl-4-nitro-imidazol-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 8.43 -23.46 1 7 0 93 274.28 4 ↓
Mid Mid (pH 6-8) 1.42 8.86 -45.01 2 7 1 94 275.288 4 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(3-chlorophenyl)-2-(2-methyl-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) 1.62 8.28 -25.79 1 7 0 93 294.698 4 ↓
Mid Mid (pH 6-8) 1.62 8.71 -47.56 2 7 1 94 295.706 4 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide N-(3-fluorophenyl)-2-(2-methyl-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) 1.11 7.84 -27.1 1 7 0 93 278.243 4 ↓
Mid Mid (pH 6-8) 1.11 8.27 -48.78 2 7 1 94 279.251 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 19007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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