Details of the Drug

General Information of Drug (ID: DMX4VY9)

Drug Name
isobutyric acid
Synonyms isobutyrate
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) 88.11
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H8O2
IUPAC Name
2-methylpropanoic acid
Canonical SMILES
CC(C)C(=O)O
InChI
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey
KQNPFQTWMSNSAP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6590
ChEBI ID
CHEBI:16135
CAS Number
79-31-2
DrugBank ID
DB02531
TTD ID
D06ZVB

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]
Free fatty acid receptor 3 (FFAR3) TTXDOHN FFAR3_HUMAN Agonist [3]
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: 1060).
2 Functional characterization of human receptors for short chain fatty acids and their role in polymorphonuclear cell activation. J Biol Chem. 2003 Jul 11;278(28):25481-9.
3 Short-chain fatty acids stimulate leptin production in adipocytes through the G protein-coupled receptor GPR41. Proc Natl Acad Sci U S A. 2004 Jan 27;101(4):1045-50.