General Information of the Compound
Compound ID
CP0453875
Compound Name
5-methyl-11-methylidene-2-nitrobenzo[c][1]benzazepin-6-one
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Structure
Formula
C16H12N2O3
Molecular Weight
280.283
Canonical SMILES
C[n+]1c2ccc(cc2c([CH2-])c2ccccc2c1=O)[N+]([O-])=O
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InChI
InChI=1S/C16H12N2O3/c1-10-12-5-3-4-6-13(12)16(19)17(2)15-8-7-11(18(20)21)9-14(10)15/h3-9H,1H2,2H3
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InChIKey
CWBGTRWGHOYBSM-UHFFFAOYSA-N
Physicochemical Property
logP
2.26809
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
64.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 71462452
SID: 163483848
ChEMBL ID
CHEMBL2171901
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: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6100 nM
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   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS