General Information of the Compound
Compound ID
CP0113466
Compound Name
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
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Synonyms
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
BDBM50084875
CHEMBL44698
CS-6810
DMP 696
DMP-696
DMP696
GTPL3499
HY-12131
N-[1-(Methoxymethyl)-2-methoxyethyl]-2,7-dimethyl-8-(2,4-dichlorophenyl)pyrazolo[1,5-a]-1,3,5-triazine-4-amine
PDSP1_001296
PDSP2_001280
SCHEMBL2931046
ZINC1489783
[8-(2,4-Dichloro-phenyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-yl]-(2-methoxy-1-methoxymethyl-ethyl)-amine
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Structure
Formula
C18H21Cl2N5O2
Molecular Weight
410.305
Canonical SMILES
COCC(COC)Nc1nc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
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InChIKey
MDWRPTOUDPFXKK-UHFFFAOYSA-N
Physicochemical Property
logP
3.78824
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
73.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 9909468
SID: 14879673
ChEMBL ID
CHEMBL44698
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)  1
1
IC50 = 39.81 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 82 nM
2 Ki = 1.7 nM
Clinical Information about the Compound
Drug 1 ( DMP-696 )
Drug Name DMP-696
Indication
Anxiety disorder
Terminated
Target(s)
Corticotropin-releasing factor receptor 1 (CRHR1)
 Target Info 
Inhibitor