General Information of the Compound
Compound ID
CP0376886
Compound Name
(1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol-1-yl]piperidin-1-yl}cyclohexyl)methanol
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Structure
Formula
C25H29ClFN3O
Molecular Weight
441.978
Canonical SMILES
OCC1(CCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
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InChI
InChI=1S/C25H29ClFN3O/c26-20-16-18(8-9-21(20)27)24-28-22-6-2-3-7-23(22)30(24)19-10-14-29(15-11-19)25(17-31)12-4-1-5-13-25/h2-3,6-9,16,19,31H,1,4-5,10-15,17H2
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InChIKey
WCBRBHGUYVHPSC-UHFFFAOYSA-N
Physicochemical Property
logP
5.8279
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
41.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 53319617
ChEMBL ID
CHEMBL1650849
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 450 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 53 nM
   TI
   LI
   LO
   TS
2
Ki = 4.29 nM
   TI
   LI
   LO
   TS