General Information of the Compound
Compound ID
CP0883807
Compound Name
(R)-2-(hydroxydiphenylmethyl)-1-(2-hydroxyethyl)-N-(2-hydroxypropyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C26H27N3O4
Molecular Weight
445.519
Canonical SMILES
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
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InChI
InChI=1S/C26H27N3O4/c1-18(31)17-27-24(32)19-12-13-22-23(16-19)29(14-15-30)25(28-22)26(33,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,18,30-31,33H,14-15,17H2,1H3,(H,27,32)/t18-/m1/s1
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InChIKey
UJXNXYAPCCFTSF-GOSISDBHSA-N
Physicochemical Property
logP
2.4234
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
107.61
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
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).

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PubChem ID
CID: 118515914
ChEMBL ID
CHEMBL4593692
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