General Information of the Compound
Compound ID
CP0883803
Compound Name
(R)-2-(bis(2-fluorophenyl)(hydroxy)methyl)-N-(2-hydroxypropyl)-1-methyl-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C25H23F2N3O3
Molecular Weight
451.473
Canonical SMILES
C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1
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InChI
InChI=1S/C25H23F2N3O3/c1-15(31)14-28-23(32)16-11-12-21-22(13-16)30(2)24(29-21)25(33,17-7-3-5-9-19(17)26)18-8-4-6-10-20(18)27/h3-13,15,31,33H,14H2,1-2H3,(H,28,32)/t15-/m1/s1
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InChIKey
GPJLTJWGXWTWCH-OAHLLOKOSA-N
Physicochemical Property
logP
3.2463
Rotatable Bonds
6
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).

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PubChem ID
CID: 126726321
ChEMBL ID
CHEMBL4533463
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