General Information of the Compound
Compound ID
CP0255382
Compound Name
Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-ethyl-amine
    Show/Hide
Synonyms
157286-86-7
9A549FB00R
AC1NSJWW
BCP26372
BDBM50058163
BDBM50369802
CHEMBL475903
CHEMBL9946
CP 154,526
CP-154,526
CP-154526
CP-154526-1
CP154,526
CP154526
FHQYJZCJRZHINA-UHFFFAOYSA-N
GTPL3495
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo(2,3-d)pyrimidin-4-amine
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PDSP1_001299
SCHEMBL5707848
UNII-9A549FB00R
ZINC1539133
butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine
    Show/Hide
Structure
Formula
C23H32N4
Molecular Weight
364.537
Canonical SMILES
CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C
    Show/Hide
InChI
InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
    Show/Hide
InChIKey
FHQYJZCJRZHINA-UHFFFAOYSA-N
Physicochemical Property
logP
5.589
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
33.95
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: 5311055
SID: 14901603
ChEMBL ID
CHEMBL9946
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
IC50 = 11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 15.85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 56 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000065 HEK293-EBNA
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 1.61 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000016 IMR-32
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 2.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.7 nM
Clinical Information about the Compound
Drug 1 ( CP154,526 )
Drug Name CP154,526
Indication
Depression
Investigative
Target(s)
Corticotropin-releasing factor receptor 1 (CRHR1)
 Target Info 
Antagonist