General Information of the Compound
Compound ID
CP0569560
Compound Name
8-ethynyl-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
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Formula
C23H23N5
Molecular Weight
369.472
Canonical SMILES
C#Cc1ccc-2c(CCCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
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InChI
InChI=1S/C23H23N5/c1-2-17-9-10-20-19(16-17)6-5-8-22-25-26-23(28(20)22)18-11-14-27(15-12-18)21-7-3-4-13-24-21/h1,3-4,7,9-10,13,16,18H,5-6,8,11-12,14-15H2
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InChIKey
CNNHHOQBRISXJY-UHFFFAOYSA-N
Physicochemical Property
logP
3.5163
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
46.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
28

"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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ChEMBL ID
CHEMBL4759005
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
CL000094 1321N1 Homo sapiens (Human)  2
1
IC50 = 2.7 nM
   TI
   LI
   LO
   TS
2
Ki = 0.45 nM
   TI
   LI
   LO
   TS