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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.