Details of the Drug

General Information of Drug (ID: DMF7TBW)

Drug Name
CATPB
Synonyms
(s)-3-(2-(3-chlorophenyl)acetamido)-4-(4-(trifluoromethyl)phenyl)butanoic acid; GTPL6487; SCHEMBL2312533; CATPB, > ZINC118616157; AKOS030210965; 1322598-09-3; (3S)-3-[2-(3-chlorophenyl)acetamido]-4-[4-(trifluoromethyl)phenyl]butanoic 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) 399.8
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H17ClF3NO3
IUPAC Name
(3S)-3-[[2-(3-chlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
Canonical SMILES
C1=CC(=CC(=C1)Cl)CC(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKey
QOSIJVVNNGXEKE-INIZCTEOSA-N
Cross-matching ID
PubChem CID
53308747
ChEBI ID
CHEMBL5412634
TTD ID
D0L4UV

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: 6487).
2 Extracellular ionic locks determine variation in constitutive activity and ligand potency between species orthologs of the free fatty acid receptors FFA2 and FFA3. J Biol Chem. 2012 Nov 30;287(49):41195-209.