Details of the Drug

General Information of Drug (ID: DMHJM0B)

Drug Name
trans-2-methylcrotonic acid
Synonyms tiglic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 100.12
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H8O2
IUPAC Name
(E)-2-methylbut-2-enoic acid
Canonical SMILES
C/C=C(\\C)/C(=O)O
InChI
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
InChIKey
UIERETOOQGIECD-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
125468
ChEBI ID
CHEBI:9592
CAS Number
80-59-1
TTD ID
D01THG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Free fatty acid receptor 2 (FFAR2) TT0FYAN FFAR2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6499).
2 Selective orthosteric free fatty acid receptor 2 (FFA2) agonists: identification of the structural and chemical requirements for selective activation of FFA2 versus FFA3. J Biol Chem. 2011 Mar 25;286(12):10628-40.