General Information of the Compound
Compound ID
CP0449818
Compound Name
1-{5-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-pentyl}-4-methyl-piperazine
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Structure
Formula
C31H37N5O
Molecular Weight
495.671
Canonical SMILES
CN1CCN(CCCCCOc2ccccc2-n2c(C)nnc2-c2ccc(cc2)-c2ccccc2)CC1
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InChI
InChI=1S/C31H37N5O/c1-25-32-33-31(28-17-15-27(16-18-28)26-11-5-3-6-12-26)36(25)29-13-7-8-14-30(29)37-24-10-4-9-19-35-22-20-34(2)21-23-35/h3,5-8,11-18H,4,9-10,19-24H2,1-2H3
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InChIKey
QGMMODBBVFVJMR-UHFFFAOYSA-N
Physicochemical Property
logP
5.70622
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
46.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 10278394
SID: 15283408
ChEMBL ID
CHEMBL86384
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: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4.09 nM
   TI
   LI
   LO
   TS
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4850 nM
   TI
   LI
   LO
   TS