Details of the Drug

General Information of Drug (ID: DMR82WI)

Drug Name
BMS compound 4c
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) 470.5
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H21F3N4OS
IUPAC Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
Canonical SMILES
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC3=NN=C(S3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
InChIKey
ROIKEXLVELZTIZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71655433
ChEBI ID
CHEMBL2393201
TTD ID
D0E9DE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_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: 5901).
2 New azole antagonists with high affinity for the P2Y(1) receptor. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3519-22.