General Information of the Compound
Compound ID
CP0210018
Compound Name
5-(2,4-dichlorophenyl)-N-(dicyclopropylmethyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
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Structure
Formula
C19H24Cl2N4
Molecular Weight
379.335
Canonical SMILES
CCCN(C(C1CC1)C1CC1)c1nc(-c2ccc(Cl)cc2Cl)n(C)n1
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InChI
InChI=1S/C19H24Cl2N4/c1-3-10-25(17(12-4-5-12)13-6-7-13)19-22-18(24(2)23-19)15-9-8-14(20)11-16(15)21/h8-9,11-13,17H,3-7,10H2,1-2H3
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InChIKey
OHAPFIXJEPEEFO-UHFFFAOYSA-N
Physicochemical Property
logP
5.1939
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
33.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 9886113
SID: 14853496
ChEMBL ID
CHEMBL110609
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
Ki = 9 nM
   TI
   LI
   LO
   TS
CL000041 LTK- Mus musculus (Mouse)  1
1
Ki = 9.2 nM
   TI
   LI
   LO
   TS