UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1-methylsulfonyl-4-piperidyl)-3-(4-propylcyclohexyl)urea 1-(1-methylsulfonyl-4-piperidyl)…

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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 4.28 -14.01 2 6 0 79 345.509 5 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-(1-propyl-4-piperidyl)urea 1-cyclohexyl-3-(1-propyl-4-piper…

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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) 2.95 6.63 -39.58 3 4 1 46 268.425 4 ↓

Analogs

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Popular Name: N-tert-butyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]acetamide N-tert-butyl-2-[4-(cyclohexylcar…

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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 5.75 -42.17 4 6 1 75 339.504 5 ↓
Mid Mid (pH 6-8) 2.87 3.57 -11.29 3 6 0 73 338.496 5 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-isobutyl-acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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) 2.80 5.95 -43.05 4 6 1 75 339.504 6 ↓
Mid Mid (pH 6-8) 2.80 3.78 -11.92 3 6 0 73 338.496 6 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 1.70 2.5 -42.61 5 6 1 89 297.423 4 ↓
Mid Mid (pH 6-8) 1.70 0.45 -14.7 4 6 0 87 296.415 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 1.70 2.51 -40.35 5 6 1 89 297.423 4 ↓
Mid Mid (pH 6-8) 1.70 0.28 -14.91 4 6 0 87 296.415 4 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1R)-1,2-dimethylpropyl]acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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 6.76 -42.96 4 6 1 75 353.531 6 ↓
Mid Mid (pH 6-8) 3.13 4.26 -11.77 3 6 0 73 352.523 6 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-prop-2-ynyl-acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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 4.94 -43.74 4 6 1 75 321.445 5 ↓
Mid Mid (pH 6-8) 1.84 2.77 -12.16 3 6 0 73 320.437 5 ↓

Analogs

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Popular Name: 1-[1-(3-cyanopropyl)-4-piperidyl]-3-cyclohexyl-urea 1-[1-(3-cyanopropyl)-4-piperidyl…

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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) 1.80 7.15 -53.84 3 5 1 69 293.435 5 ↓

Analogs

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Popular Name: (2S)-N-allyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2S)-N-allyl-2-[4-(cyclohexylcar…

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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) 2.15 5.37 -42.15 4 6 1 75 337.488 6 ↓
Mid Mid (pH 6-8) 2.15 3.22 -11.71 3 6 0 73 336.48 6 ↓

Analogs

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Popular Name: (2R)-N-allyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2R)-N-allyl-2-[4-(cyclohexylcar…

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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) 2.15 5.39 -39.72 4 6 1 75 337.488 6 ↓
Mid Mid (pH 6-8) 2.15 3.17 -14.23 3 6 0 73 336.48 6 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]acetamide N-(2-cyanoethyl)-2-[4-(cyclohexy…

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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) 1.14 4.95 -54.51 4 7 1 98 336.46 6 ↓
Mid Mid (pH 6-8) 1.14 2.77 -19.52 3 7 0 97 335.452 6 ↓

Analogs

25518147
25518147

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1R)-1-methylbutyl]propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 3.28 7.37 -39.78 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.28 5.17 -14.33 3 6 0 73 366.55 7 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1S)-1-methylbutyl]propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 3.28 7.37 -39.87 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.28 5.17 -14.29 3 6 0 73 366.55 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1R)-1-methylbutyl]propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.28 7.38 -42.17 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.28 5.22 -11.69 3 6 0 73 366.55 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1S)-1-methylbutyl]propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.28 7.37 -42.14 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.28 5.22 -11.66 3 6 0 73 366.55 7 ↓

Analogs

25518147
25518147

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Popular Name: (2R)-N-butyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2R)-N-butyl-2-[4-(cyclohexylcar…

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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) 2.95 6.37 -40.02 4 6 1 75 353.531 7 ↓
Mid Mid (pH 6-8) 2.95 4.15 -14.39 3 6 0 73 352.523 7 ↓

Analogs

25518147
25518147

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Popular Name: (2S)-N-butyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2S)-N-butyl-2-[4-(cyclohexylcar…

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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) 2.95 6.35 -42.38 4 6 1 75 353.531 7 ↓
Mid Mid (pH 6-8) 2.95 4.21 -11.76 3 6 0 73 352.523 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(3-methoxypropyl)propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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 4.64 -43.72 4 7 1 84 369.53 8 ↓
Mid Mid (pH 6-8) 1.76 2.5 -12.59 3 7 0 83 368.522 8 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(3-methoxypropyl)propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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 4.67 -41.49 4 7 1 84 369.53 8 ↓
Mid Mid (pH 6-8) 1.76 2.44 -15.07 3 7 0 83 368.522 8 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-isopentyl-propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 3.16 6.89 -40.12 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.16 4.66 -14.35 3 6 0 73 366.55 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-isopentyl-propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.16 6.87 -42.49 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.16 4.72 -11.72 3 6 0 73 366.55 7 ↓

Analogs

25518147
25518147

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(1-ethylpropyl)propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 3.25 7.21 -39.54 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.25 5 -13.55 3 6 0 73 366.55 7 ↓

Analogs

25518147
25518147

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(1-ethylpropyl)propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.25 7.1 -41.74 4 6 1 75 367.558 7 ↓
Mid Mid (pH 6-8) 3.25 5.04 -11.03 3 6 0 73 366.55 7 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(1,1-dimethylpropyl)propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 3.20 6.65 -39.24 4 6 1 75 367.558 6 ↓
Mid Mid (pH 6-8) 3.20 4.42 -13.48 3 6 0 73 366.55 6 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(1,1-dimethylpropyl)propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.20 6.64 -41.56 4 6 1 75 367.558 6 ↓
Mid Mid (pH 6-8) 3.20 4.48 -10.93 3 6 0 73 366.55 6 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N,N-diethyl-propanamide (2R)-2-[4-(cyclohexylcarbamoylam…

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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) 2.51 7.67 -39.25 3 6 1 66 353.531 6 ↓
Mid Mid (pH 6-8) 2.51 5.4 -12.31 2 6 0 65 352.523 6 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N,N-diethyl-propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 2.51 7.74 -41.12 3 6 1 66 353.531 6 ↓
Mid Mid (pH 6-8) 2.51 5.39 -11.56 2 6 0 65 352.523 6 ↓

Analogs

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Popular Name: 1-[1-[(1S)-2-cyano-1-methyl-ethyl]-4-piperidyl]-3-cyclohexyl-urea 1-[1-[(1S)-2-cyano-1-methyl-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 6.63 -46.6 3 5 1 69 293.435 4 ↓

Analogs

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Popular Name: 1-[1-[(1R)-2-cyano-1-methyl-ethyl]-4-piperidyl]-3-cyclohexyl-urea 1-[1-[(1R)-2-cyano-1-methyl-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 6.64 -46.09 3 5 1 69 293.435 4 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-isobutyl-N-isopropyl-acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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) 3.22 9.11 -42.28 3 6 1 66 381.585 7 ↓
Mid Mid (pH 6-8) 3.22 6.48 -11.75 2 6 0 65 380.577 7 ↓

Analogs

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Popular Name: N,N-bis(2-cyanoethyl)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]acetamide N,N-bis(2-cyanoethyl)-2-[4-(cycl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 8.43 -63.93 3 8 1 113 389.524 8 ↓
Mid Mid (pH 6-8) 0.34 6.23 -22.89 2 8 0 112 388.516 8 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[1-(2-methylallyl)-4-piperidyl]urea 1-cyclohexyl-3-[1-(2-methylallyl…

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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 7.07 -38.42 3 4 1 46 280.436 4 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 5.25 -11.94 2 6 0 71 325.453 6 ↓
Mid Mid (pH 6-8) 2.64 7.48 -41.27 3 6 1 72 326.461 6 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[1-(3-hydroxypropyl)-4-piperidyl]urea 1-cyclohexyl-3-[1-(3-hydroxyprop…

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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 3.29 -42.23 4 5 1 66 284.424 5 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N,N-dipropyl-acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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) 3.18 8.96 -42.17 3 6 1 66 367.558 8 ↓
Mid Mid (pH 6-8) 3.18 6.76 -11.59 2 6 0 65 366.55 8 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-[(1R)-1-methylhexyl]acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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) 4.46 8.56 -43.19 4 6 1 75 381.585 9 ↓
Mid Mid (pH 6-8) 4.46 6.37 -11.87 3 6 0 73 380.577 9 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[1-(2-isopropoxyethyl)-4-piperidyl]urea 1-cyclohexyl-3-[1-(2-isopropoxye…

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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) 2.80 6.77 -38.63 3 5 1 55 312.478 6 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[1-(3-methylbut-2-enyl)-4-piperidyl]urea 1-cyclohexyl-3-[1-(3-methylbut-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) 3.75 7.9 -39.08 3 4 1 46 294.463 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-pentyl-propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.45 7.14 -42.55 4 6 1 75 367.558 8 ↓
Mid Mid (pH 6-8) 3.45 4.99 -11.79 3 6 0 73 366.55 8 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(3-ethoxypropyl)propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 2.14 5.61 -43.59 4 7 1 84 383.557 9 ↓
Mid Mid (pH 6-8) 2.14 3.47 -12.46 3 7 0 83 382.549 9 ↓

Analogs

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Popular Name: (2S)-N,N-diallyl-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide (2S)-N,N-diallyl-2-[4-(cyclohexy…

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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 8.82 -41.59 3 6 1 66 377.553 8 ↓
Mid Mid (pH 6-8) 3.04 6.38 -11.49 2 6 0 65 376.545 8 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-ethyl-N-(2-methylallyl)propanamide (2S)-2-[4-(cyclohexylcarbamoylam…

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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) 3.32 8.95 -41.22 3 6 1 66 379.569 7 ↓
Mid Mid (pH 6-8) 3.32 6.61 -11.41 2 6 0 65 378.561 7 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-(1-isopentyl-4-piperidyl)urea 1-cyclohexyl-3-(1-isopentyl-4-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) 3.73 7.92 -40.81 3 4 1 46 296.479 5 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[1-(3-methoxypropyl)-4-piperidyl]urea 1-cyclohexyl-3-[1-(3-methoxyprop…

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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) 2.33 5.7 -42.23 3 5 1 55 298.451 6 ↓

Analogs

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Popular Name: 2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]-N-(2-isopentyloxyethyl)acetamide 2-[4-(cyclohexylcarbamoylamino)-…

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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) 3.32 6.59 -42.54 4 7 1 84 397.584 10 ↓
Mid Mid (pH 6-8) 3.32 4.41 -12.45 3 7 0 83 396.576 10 ↓

Analogs

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Popular Name: N-(2-butoxyethyl)-2-[4-(cyclohexylcarbamoylamino)-1-piperidyl]acetamide N-(2-butoxyethyl)-2-[4-(cyclohex…

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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) 3.10 6.08 -42.52 4 7 1 84 383.557 10 ↓
Mid Mid (pH 6-8) 3.10 3.9 -12.44 3 7 0 83 382.549 10 ↓

Analogs

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Popular Name: 1-(1-acetyl-4-piperidyl)-3-(4,4-difluorocyclohexyl)urea 1-(1-acetyl-4-piperidyl)-3-(4,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 185 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 185 0.45 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 185 0.45 Binding ≤ 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) 1.10 4.35 -15.51 2 5 0 61 303.353 2 ↓

Analogs

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Popular Name: 1-(1-acetyl-4-piperidyl)-3-(4-tert-butylcyclohexyl)urea 1-(1-acetyl-4-piperidyl)-3-(4-te…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 270 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 13 0.48 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 13 0.48 Binding ≤ 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) 2.53 6.65 -14.57 2 5 0 61 323.481 3 ↓

Analogs

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Popular Name: 1-[[methyl-(1-methyl-4-piperidyl)carbamoyl]amino]cyclohexanecarboxylic 1-[[methyl-(1-methyl-4-piperidyl…

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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) 0.21 8.64 -79.31 2 6 0 77 297.399 3 ↓

Parameters Provided:

ring.id = 106159
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 = 106159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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