General Information of the Compound
Compound ID
CP0526582
Compound Name
6-[4-(dimethylamino)phenyl]-7-methoxychromen-2-one
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Structure
Formula
C18H17NO3
Molecular Weight
295.338
Canonical SMILES
COc1cc2oc(=O)ccc2cc1-c1ccc(cc1)N(C)C
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InChI
InChI=1S/C18H17NO3/c1-19(2)14-7-4-12(5-8-14)15-10-13-6-9-18(20)22-16(13)11-17(15)21-3/h4-11H,1-3H3
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InChIKey
LEZCWHTWNGBHIP-UHFFFAOYSA-N
Physicochemical Property
logP
3.5346
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
42.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 56594474
SID: 134226273
ChEMBL ID
CHEMBL1835823
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 = 3340 nM
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