General Information of the Compound
Compound ID
CP0429414
Compound Name
N'-[6-methylsulfonyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]ethane-1,2-diamine
    Show/Hide
Structure
Formula
C22H26N4O2S
Molecular Weight
410.543
Canonical SMILES
CS(=O)(=O)c1ccc2nc(cc(NCCN)c2c1)N1CCCc2ccccc2C1
    Show/Hide
InChI
InChI=1S/C22H26N4O2S/c1-29(27,28)18-8-9-20-19(13-18)21(24-11-10-23)14-22(25-20)26-12-4-7-16-5-2-3-6-17(16)15-26/h2-3,5-6,8-9,13-14H,4,7,10-12,15,23H2,1H3,(H,24,25)
    Show/Hide
InChIKey
LHXHVPXCIFGFFK-UHFFFAOYSA-N
Physicochemical Property
logP
2.9617
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
88.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71255760
ChEMBL ID
CHEMBL4165626
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: PT00459, Fusion glycoprotein F0
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000668 HEp-2 Homo sapiens (Human)  1
1
EC50 = 5600 nM
   TI
   LI
   LO
   TS