General Information of the Compound
Compound ID
CP0483328
Compound Name
2-(4-tert-butylanilino)-6-methyl-1H-benzimidazole-5-carbonitrile
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Structure
Formula
C19H20N4
Molecular Weight
304.397
Canonical SMILES
Cc1cc2nc(Nc3ccc(cc3)C(C)(C)C)[nH]c2cc1C#N
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InChI
InChI=1S/C19H20N4/c1-12-9-16-17(10-13(12)11-20)23-18(22-16)21-15-7-5-14(6-8-15)19(2,3)4/h5-10H,1-4H3,(H2,21,22,23)
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InChIKey
ZMODJJYUAHGGIS-UHFFFAOYSA-N
Physicochemical Property
logP
4.7841
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
64.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 70691012
SID: 163452275
ChEMBL ID
CHEMBL2071622
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: PT01421, Casein kinase I isoform gamma-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13000 nM
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