Details of the Drug

General Information of Drug (ID: DMXO4T8)

Drug Name
GLPG0974
Synonyms compound 99 [PMID 25380412]
Indication
Disease Entry ICD 11 Status REF
Abortion JA00 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 485
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H25ClN2O4S
IUPAC Name
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid
Canonical SMILES
C[C@@]1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1
InChIKey
MPMKMQHJHDHPBE-RUZDIDTESA-N
Cross-matching ID
PubChem CID
57520598
ChEBI ID
CHEMBL3353541
CAS Number
1391076-61-1
UNII
X7REK61AIS
DrugBank ID
DB15406
TTD ID
D0TA4A
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Antagonist [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: 8417).
2 Discovery and optimization of an azetidine chemical series as a free fatty acid receptor 2 (FFA2) antagonist: from hit to clinic. J Med Chem. 2014 Dec 11;57(23):10044-57.