General Information of the Compound
Compound ID
CP0478250
Compound Name
5,7-dimethoxy-3-(4-piperidin-1-ylbutoxy)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
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Structure
Formula
C29H37NO8
Molecular Weight
527.614
Canonical SMILES
COc1cc(OC)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OCCCCN1CCCCC1)c2=O
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InChI
InChI=1S/C29H37NO8/c1-32-20-17-21(33-2)25-22(18-20)38-27(19-15-23(34-3)28(36-5)24(16-19)35-4)29(26(25)31)37-14-10-9-13-30-11-7-6-8-12-30/h15-18H,6-14H2,1-5H3
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InChIKey
IPAIKMDYRHAXLO-UHFFFAOYSA-N
Physicochemical Property
logP
5.1479
Rotatable Bonds
12
Heavy Atom Count
38
Polar Areas
88.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
38

"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: 76285562
ChEMBL ID
CHEMBL3423391
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: PT01466, Telomerase reverse transcriptase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 2000 nM
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