General Information of the Compound
Compound ID
CP0954360
Compound Name
1-ethyl-N-((1-hydroxycyclopropyl)methyl)-2-(hydroxydiphenylmethyl)-1H-benzo[d]imidazole-6-carboxamide
    Show/Hide
Structure
Formula
C27H27N3O3
Molecular Weight
441.531
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3(O)CC3)cc21
    Show/Hide
InChI
InChI=1S/C27H27N3O3/c1-2-30-23-17-19(24(31)28-18-26(32)15-16-26)13-14-22(23)29-25(30)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,32-33H,2,15-16,18H2,1H3,(H,28,31)
    Show/Hide
InChIKey
HBVZJRVZWFEGBX-UHFFFAOYSA-N
Physicochemical Property
logP
3.5951
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
87.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 126726466
ChEMBL ID
CHEMBL4589630
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: PT05157, Acetyl-coenzyme A synthetase, cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 50 nM
   TI
   LI
   LO
   TS