General Information of the Compound
Compound ID
CP0549084
Compound Name
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]piperazine
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Structure
Formula
C21H24ClFN6O2
Molecular Weight
446.914
Canonical SMILES
COCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
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InChI
InChI=1S/C21H24ClFN6O2/c1-30-14-19-25-26-21(29(19)17-5-6-20(31-2)24-12-17)28-9-7-27(8-10-28)13-15-3-4-16(23)11-18(15)22/h3-6,11-12H,7-10,13-14H2,1-2H3
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InChIKey
YJLWKCKMMHYJGA-UHFFFAOYSA-N
Physicochemical Property
logP
2.932
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
68.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 155565553
ChEMBL ID
CHEMBL4580192
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 910 nM
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