General Information of the Compound
Compound ID
CP0070415
Compound Name
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-cyanothiophene-2-carboxamide
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Structure
Formula
C24H20N6O3S
Molecular Weight
472.53
Canonical SMILES
CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(s3)C#N)nc2c1
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InChI
InChI=1S/C24H20N6O3S/c1-29(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)27-24(30(19)12-11-21(26)31)28-22(32)20-10-8-17(14-25)34-20/h2-10,13H,11-12H2,1H3,(H2,26,31)(H,27,28,32)
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InChIKey
QAFHWLBRECIPAC-UHFFFAOYSA-N
Physicochemical Property
logP
3.37378
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
134.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 25190520
ChEMBL ID
CHEMBL457706
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: PT01314, Tyrosine-protein kinase ITK/TSK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40 Gallus gallus (Chicken)  1
1
IC50 = 150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8 nM
2 IC50 = 15 nM