General Information of the Compound
Compound ID
CP0436414
Compound Name
7-chloro-2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3-methylbenzimidazole-2,4-diamine
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Structure
Formula
C20H24Cl2N4O
Molecular Weight
407.345
Canonical SMILES
CCN(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
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InChI
InChI=1S/C20H24Cl2N4O/c1-6-26(7-2)15-9-8-14(22)18-19(15)25(4)20(24-18)23-17-12(3)10-13(21)11-16(17)27-5/h8-11H,6-7H2,1-5H3,(H,23,24)
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InChIKey
TXLZWQCECKNYNS-UHFFFAOYSA-N
Physicochemical Property
logP
5.78692
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
42.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 127030314
ChEMBL ID
CHEMBL3793277
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 9.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 24 nM
   TI
   LI
   LO
   TS