General Information of the Compound
Compound ID
CP0531732
Compound Name
(E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C19H20O5
Molecular Weight
328.364
Canonical SMILES
COc1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1
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InChI
InChI=1S/C19H20O5/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h5-12H,1-4H3/b10-5+
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InChIKey
XJYIPYGBDWACTE-BJMVGYQFSA-N
Physicochemical Property
logP
3.6171
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
53.99
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 5351006
SID: 15846040
ChEMBL ID
CHEMBL187437
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: PT03462, GTPase KRas
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 8290 nM
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