General Information of the Compound
Compound ID
CP0398745
Compound Name
N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
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Structure
Formula
C24H29N5O5S
Molecular Weight
499.593
Canonical SMILES
CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
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InChI
InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
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InChIKey
QYVGOEVQCUQELI-UHFFFAOYSA-N
Physicochemical Property
logP
3.54682
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
109.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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: 91808037
ChEMBL ID
CHEMBL3774507
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: PT03579, Transcription intermediary factor 1-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 1300 nM
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