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]
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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

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]

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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.