General Information of the Compound
Compound ID
CP0568276
Compound Name
(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
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Formula
C18H20ClN5O
Molecular Weight
357.845
Canonical SMILES
Clc1ccc2N(CCNc2c1)C(=O)N1CCN(CC1)c1ccccn1
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InChI
InChI=1S/C18H20ClN5O/c19-14-4-5-16-15(13-14)20-7-8-24(16)18(25)23-11-9-22(10-12-23)17-3-1-2-6-21-17/h1-6,13,20H,7-12H2
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InChIKey
CHQIKNYHGQHEJO-UHFFFAOYSA-N
Physicochemical Property
logP
2.9091
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
51.71
Hydrogen Bond Donor Count
1
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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ChEMBL ID
CHEMBL4742334
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 = 6800 nM
   TI
   LI
   LO
   TS
2
Ki = 160 nM
   TI
   LI
   LO
   TS