Details of the Drug

General Information of Drug (ID: DMB7TE6)

Drug Name
PMID23589301C1
Synonyms GTPL6488
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): 1 Molecular Weight (mw) 475.4
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H20Cl2N2O3S
IUPAC Name
3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
C1CC1N(C2=NC(=CS2)C3=C(C=CC(=C3)Cl)Cl)C(=O)C(CC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
InChIKey
LCRQPJWEPVZEBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67209274
TTD ID
D09JXR
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 Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Defining the molecular basis for the first potent and selective orthosteric agonists of the FFA2 free fatty acid receptor. J Biol Chem. 2013 Jun 14;288(24):17296-312.