General Information of the Compound
Compound ID
CP0270256
Compound Name
1-(3-amino-3-oxopropyl)-N-cyclohexyl-2-(4-methoxybenzamido)-N-methyl-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C26H31N5O4
Molecular Weight
477.565
Canonical SMILES
COc1ccc(cc1)C(=O)Nc1nc2cc(ccc2n1CCC(N)=O)C(=O)N(C)C1CCCCC1
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InChI
InChI=1S/C26H31N5O4/c1-30(19-6-4-3-5-7-19)25(34)18-10-13-22-21(16-18)28-26(31(22)15-14-23(27)32)29-24(33)17-8-11-20(35-2)12-9-17/h8-13,16,19H,3-7,14-15H2,1-2H3,(H2,27,32)(H,28,29,33)
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InChIKey
VYOIHSHYYYZOMA-UHFFFAOYSA-N
Physicochemical Property
logP
3.5773
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
119.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 10152000
SID: 15144124
ChEMBL ID
CHEMBL234020
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 = 17000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1100 nM