General Information of the Compound
Compound ID
CP0415094
Compound Name
5,7-Dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
    Show/Hide
Structure
Formula
C15H18N2O4
Molecular Weight
290.319
Canonical SMILES
CN1CCN(CC1)c1c(C)c2c(O)cc(O)cc2oc1=O
    Show/Hide
InChI
InChI=1S/C15H18N2O4/c1-9-13-11(19)7-10(18)8-12(13)21-15(20)14(9)17-5-3-16(2)4-6-17/h7-8,18-19H,3-6H2,1-2H3
    Show/Hide
InChIKey
WTGPVPWURYYDMO-UHFFFAOYSA-N
Physicochemical Property
logP
1.26442
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
77.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 45104633
SID: 92123467
ChEMBL ID
CHEMBL598070
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 21.2 nM
   TI
   LI
   LO
   TS