General Information of the Compound
Compound ID
CP0392602
Compound Name
(8-Chloro-11H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-yl)-(2-pyridin-2-yl-ethyl)-amine
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Structure
Formula
C19H16ClN5
Molecular Weight
349.825
Canonical SMILES
Clc1ccc2Nc3ncccc3N=C(NCCc3ccccn3)c2c1
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InChI
InChI=1S/C19H16ClN5/c20-13-6-7-16-15(12-13)18(23-11-8-14-4-1-2-9-21-14)25-17-5-3-10-22-19(17)24-16/h1-7,9-10,12H,8,11H2,(H,22,24)(H,23,25)
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InChIKey
YJMYAURKALPGQP-UHFFFAOYSA-N
Physicochemical Property
logP
4.0976
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
62.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 135470397
SID: 16124117
ChEMBL ID
CHEMBL147473
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS