Details of the Drug

General Information of Drug (ID: DMI12X9)

Drug Name
(S)-4-CMTB
Synonyms CHEMBL594525; (S)-4-CMTB; GTPL3420; SCHEMBL16369612; BDBM50305980; (S)-2-(4-chlorophenyl)-N-(5-fluorothiazol-2-yl)-3-methylbutanamide
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) 312.8
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H14ClFN2OS
IUPAC Name
(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide
Canonical SMILES
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)F
InChI
InChI=1S/C14H14ClFN2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKey
VMELOMANPNYLFR-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
46226252
ChEBI ID
CHEMBL594525
TTD ID
D05UBB
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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: 3420).
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.
3 Identification and functional characterization of allosteric agonists for the G protein-coupled receptor FFA2. Mol Pharmacol. 2008 Dec;74(6):1599-609.