Details of the Drug

General Information of Drug (ID: DMF0VAG)

Drug Name
indole-3-propionic acid
Synonyms oxigon; 3-indolepropionicacid
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) 189.21
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H11NO2
IUPAC Name
3-(1H-indol-3-yl)propanoic acid
Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
InChI
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKey
GOLXRNDWAUTYKT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3744
ChEBI ID
CHEBI:43580
CAS Number
830-96-6
UNII
JF49U1Q7KN
DrugBank ID
DB02758
TTD ID
D00ZYK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Solute carrier family 36 member 1 (SLC36A1) TTUYIZW S36A1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
NF-kappa-B inhibitor alpha (NFKBIA) OTFT924M IKBA_HUMAN Gene/Protein Processing [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [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: 4709).
2 Serotonin, L-tryptophan, and tryptamine are effective inhibitors of the amino acid transport system PAT1. FASEB J. 2005 Sep;19(11):1468-73.
3 Organic cadmium complexes as proteasome inhibitors and apoptosis inducers in human breast cancer cells. J Inorg Biochem. 2013 Jun;123:1-10. doi: 10.1016/j.jinorgbio.2013.02.004. Epub 2013 Feb 21.