Details of the Drug

General Information of Drug (ID: DMNO6PL)

Drug Name
AZ10417808
Synonyms AZ-10417808; AZ 10417808
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 434.2
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H13Cl2N5O4
IUPAC Name
2-(3,4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-3H-quinazoline-8-carboxamide
Canonical SMILES
C=CCNC(=O)C1=CC(=CC2=C1N=C(NC2=O)NC3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H13Cl2N5O4/c1-2-5-21-16(26)11-7-10(25(28)29)8-12-15(11)23-18(24-17(12)27)22-9-3-4-13(19)14(20)6-9/h2-4,6-8H,1,5H2,(H,21,26)(H2,22,23,24,27)
InChIKey
VUBILPOZTRGZJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135665263
ChEBI ID
CHEBI:92637
CAS Number
331645-84-2
TTD ID
D03JDL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Inhibitor [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
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
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: 5143).
2 Novel small molecule inhibitors of caspase-3 block cellular and biochemical features of apoptosis. J Pharmacol Exp Ther. 2003 Jan;304(1):433-40.