Details of the Drug

General Information of Drug (ID: DM0HTXO)

Drug Name
AZD8542
Synonyms AZD 8542; AZD-8542
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) 412.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H24N4O2
IUPAC Name
N-[2,4-dimethyl-5-(1-methylimidazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
Canonical SMILES
CC1=CC(=C(C=C1C2=CN(C=N2)C)NC(=O)C3=CC=C(C=C3)OCC4=CC=CC=N4)C
InChI
InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)
InChIKey
SMQVBAGSZVHCJP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53344810
TTD ID
D0V8GX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Smoothened homolog (SMO) TT8J1S3 SMO_HUMAN Antagonist [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
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of the hedgehog pathway targets the tumor-associated stroma in pancreatic cancer. Mol Cancer Res. 2012 Sep;10(9):1147-57.
2 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. (Target id: 239).