General Information of the Compound
Compound ID
CP0505051
Compound Name
7-(4-methoxy-2-methylphenyl)-10-methyl-2-pentan-3-yl-2,7,9-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
    Show/Hide
Structure
Formula
C23H29N3O
Molecular Weight
363.505
Canonical SMILES
CCC(CC)n1cc2CCN(c3ccc(OC)cc3C)c3nc(C)cc1c23
    Show/Hide
InChI
InChI=1S/C23H29N3O/c1-6-18(7-2)26-14-17-10-11-25(20-9-8-19(27-5)12-15(20)3)23-22(17)21(26)13-16(4)24-23/h8-9,12-14,18H,6-7,10-11H2,1-5H3
    Show/Hide
InChIKey
FLRXQZULCQIJEB-UHFFFAOYSA-N
Physicochemical Property
logP
5.71704
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44444317
ChEMBL ID
CHEMBL248962
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)  1
1
IC50 = 12.59 nM
   TI
   LI
   LO
   TS