General Information of the Compound
Compound ID
CP0946773
Compound Name
1-ethyl-N-(2-ethyl-2H-tetrazol-5-yl)-2-(hydroxydiphenylmethyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C26H25N7O2
Molecular Weight
467.533
Canonical SMILES
CCn1nnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
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InChI
InChI=1S/C26H25N7O2/c1-3-32-22-17-18(23(34)28-25-29-31-33(4-2)30-25)15-16-21(22)27-24(32)26(35,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,35H,3-4H2,1-2H3,(H,28,30,34)
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InChIKey
GAYCJTWIFXKMLS-UHFFFAOYSA-N
Physicochemical Property
logP
3.5991
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
110.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 118515910
ChEMBL ID
CHEMBL4544631
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