General Information of the Compound
Compound ID
CP0202343
Compound Name
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(oxazole-5-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C22H26N6O4
Molecular Weight
438.488
Canonical SMILES
CN(C1CCCCC1)C(=O)c1ccc2n(CCC(N)=O)c(NC(=O)c3cnco3)nc2c1
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InChI
InChI=1S/C22H26N6O4/c1-27(15-5-3-2-4-6-15)21(31)14-7-8-17-16(11-14)25-22(28(17)10-9-19(23)29)26-20(30)18-12-24-13-32-18/h7-8,11-13,15H,2-6,9-10H2,1H3,(H2,23,29)(H,25,26,30)
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InChIKey
YLWZWYDMYANSHU-UHFFFAOYSA-N
Physicochemical Property
logP
2.5567
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
136.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 44432425
ChEMBL ID
CHEMBL231747
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 = 4100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 62 nM