General Information of the Compound
Compound ID
CP0401685
Compound Name
7-chloro-2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
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Structure
Formula
C22H28Cl2N4O
Molecular Weight
435.399
Canonical SMILES
CCCN(CCC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
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InChI
InChI=1S/C22H28Cl2N4O/c1-6-10-28(11-7-2)17-9-8-16(24)20-21(17)27(4)22(26-20)25-19-14(3)12-15(23)13-18(19)29-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,25,26)
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InChIKey
UGGBJUVBTGDGAH-UHFFFAOYSA-N
Physicochemical Property
logP
6.56712
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
42.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 70909805
ChEMBL ID
CHEMBL3792517
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 = 88 nM
   TI
   LI
   LO
   TS