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
PubChem CID
52947851
TTD ID
D0W4GQ

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) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.