Details of the Drug

General Information of Drug (ID: DMDRXCP)

Drug Name
AZ11645373
Synonyms AZ 11645373; AZ-11645373
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) 463.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H21N3O5S
IUPAC Name
3-[1-[4-(3-nitrophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
Canonical SMILES
C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,21H,4,7,15-16H2
InChIKey
VQEHBLGYANQWEA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9804433
ChEBI ID
CHEMBL338117
CAS Number
227088-94-0
TTD ID
D02EFX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 7 (P2RX7) TT473XN P2RX7_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P2X purinoceptor 7 (P2RX7) DTT P2RX7 1.11E-06 0.37 0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 4142).
2 Mechanism of action of species-selective P2X(7) receptor antagonists. Br J Pharmacol. 2009 Apr;156(8):1312-25.