General Information of the Compound
Compound ID
CP0501553
Compound Name
6-[4-(dimethylamino)phenyl]-7-hydroxychromen-2-one
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Structure
Formula
C17H15NO3
Molecular Weight
281.311
Canonical SMILES
CN(C)c1ccc(cc1)-c1cc2ccc(=O)oc2cc1O
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InChI
InChI=1S/C17H15NO3/c1-18(2)13-6-3-11(4-7-13)14-9-12-5-8-17(20)21-16(12)10-15(14)19/h3-10,19H,1-2H3
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InChIKey
IEIHLHMWHWSYKM-UHFFFAOYSA-N
Physicochemical Property
logP
3.2316
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
53.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 56594475
SID: 134226274
ChEMBL ID
CHEMBL1835824
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  1
1
IC50 = 2590 nM
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