Details of the Drug

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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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).