Details of the Drug

General Information of Drug (ID: DM8P26J)

Drug Name

3-(2-((E)-3-phenylprop-1-enyl)phenyl)acrylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

528.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C36H32O4
IUPAC Name: (E)-3-[2-[(E)-3-phenylprop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-phenylprop-2-enyl]phenyl]prop-2-enoic acid
Canonical SMILES: C1=CC=C(C=C1)C/C=C/C2=CC=CC=C2/C=C/C(=O)O.C1=CC=C(C=C1)/C=C/CC2=CC=CC=C2/C=C/C(=O)O
InChI: InChI=1S/2C18H16O2/c2*19-18(20)14-13-17-11-5-4-10-16(17)12-6-9-15-7-2-1-3-8-15/h1-8,10-14H,9H2,(H,19,20);1-11,13-14H,12H2,(H,19,20)/b12-6+,14-13+;9-6+,14-13+
InChIKey: QRLAGHDTOFFHIC-UMYPGWKJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP2 (PTGER2)	TT1ZAVI	PE2R2_HUMAN	Inhibitor	[1]
Prostaglandin E2 receptor EP3 (PTGER3)	TTPNGDE	PE2R3_HUMAN	Inhibitor	[1]
Prostaglandin E2 receptor EP4 (PTGER4)	TT79WV3	PE2R4_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin E2 receptor EP2 (PTGER2)	DTT	PTGER2	2.77E-06	1.15	1.37

Molecular Expression Atlas (MEA)

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References

1	Comparison between two classes of selective EP(3) antagonists and their biological activities. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5639-42.