General Information of Drug (ID: DMCFM2E)

Drug Name
OXA-01
Synonyms MTORC1/mTORC2 inhibitor (cancer) OSI Pharmaceuticals
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.9
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H20ClN5O2
IUPAC Name
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
Canonical SMILES
C1CC(CCC1C2=NC(=C3N2C=CN=C3N)C4=CC5=C(N4)C(=CC=C5)Cl)C(=O)O
InChI
InChI=1S/C21H20ClN5O2/c22-14-3-1-2-13-10-15(25-16(13)14)17-18-19(23)24-8-9-27(18)20(26-17)11-4-6-12(7-5-11)21(28)29/h1-3,8-12,25H,4-7H2,(H2,23,24)(H,28,29)
InChIKey
UXCAKZGNKOZXBM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45276387
TTD ID
D0J9PK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine-protein kinase mTOR (mTOR) TTCJG29 MTOR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase mTOR (mTOR) DTT MTOR 2.16E-05 -0.44 -2.3
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. (Target id: 2109).