General Information of the Compound
Compound ID
CP0437812
Compound Name
N-[1-(3-aminopropyl)-5-(cyclohexanecarbonylamino)benzimidazol-2-yl]thiophene-2-carboxamide
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Structure
Formula
C22H27N5O2S
Molecular Weight
425.558
Canonical SMILES
NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc12
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InChI
InChI=1S/C22H27N5O2S/c23-11-5-12-27-18-10-9-16(24-20(28)15-6-2-1-3-7-15)14-17(18)25-22(27)26-21(29)19-8-4-13-30-19/h4,8-10,13-15H,1-3,5-7,11-12,23H2,(H,24,28)(H,25,26,29)
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InChIKey
WXXWTZZAPUCLIM-UHFFFAOYSA-N
Physicochemical Property
logP
4.2177
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
102.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 44432440
ChEMBL ID
CHEMBL400228
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 = 1700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2500 nM