Details of the Drug

General Information of Drug (ID: DMT8V9G)

Drug Name
R1295
Synonyms CHEMBL2146615
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 166.17
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H10O3
IUPAC Name
2-(4-methylphenoxy)acetic acid
Canonical SMILES
CC1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
SFTDDFBJWUWKMN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70329
CAS Number
940-64-7
DrugBank ID
DB05122
TTD ID
D04XJM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-4/beta-7 (ITGA4/B7) TT7ZMI1 ITA4_HUMAN-ITB7_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs for rheumatoid arthritis. Expert Opin Emerg Drugs. 2008 Mar;13(1):175-96.
2 Vedolizumab: an 47 integrin inhibitor for inflammatory bowel diseases.Ann Pharmacother.2014 Dec;48(12):1629-35.