General Information of Drug (ID: DMSF3C8)

Drug Name
13-(n-Pentylcarbamoyloxy)tridec-8(Z)-enoic acid
Synonyms CHEMBL558485; 13-(n-Pentylcarbamoyloxy)tridec-8(Z)-enoic 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): 2 Molecular Weight (mw) 341.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H35NO4
IUPAC Name
(Z)-13-(pentylcarbamoyloxy)tridec-8-enoic acid
Canonical SMILES
CCCCCNC(=O)OCCCC/C=C\\CCCCCCC(=O)O
InChI
InChI=1S/C19H35NO4/c1-2-3-13-16-20-19(23)24-17-14-11-9-7-5-4-6-8-10-12-15-18(21)22/h5,7H,2-4,6,8-17H2,1H3,(H,20,23)(H,21,22)/b7-5-
InChIKey
MSASWGXYEFVTGT-ALCCZGGFSA-N
Cross-matching ID
PubChem CID
44234662
TTD ID
D03CSL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Soluble epoxide hydrolase (EPHX2) TT7WVHI HYES_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
Soluble epoxide hydrolase (EPHX2) DTT EPHX2 8.78E-01 -0.1 -0.27
Soluble epoxide hydrolase (EPHX2) DTT EPHX2 4.40E-02 -0.18 -0.42
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 14,15-Epoxyeicosa-5,8,11-trienoic acid (14,15-EET) surrogates containing epoxide bioisosteres: influence upon vascular relaxation and soluble epoxi... J Med Chem. 2009 Aug 27;52(16):5069-75.