General Information of the Compound
Compound ID
CP0508304
Compound Name
(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
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Structure
Formula
C19H18O3
Molecular Weight
294.35
Canonical SMILES
COc1ccc(\C=C\C(=O)\C=C\c2ccc(OC)cc2)cc1
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InChI
InChI=1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+
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InChIKey
IOZVKDXPBWBUKY-LQIBPGRFSA-N
CAS
2051-07-2
Physicochemical Property
logP
3.9995
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 715840
SID: 16889108
ChEMBL ID
CHEMBL584437
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: PT01039, Tissue factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 13.37 nM
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