Details of the Drug

General Information of Drug (ID: DMT4QHD)

Drug Name
GDC-0032
Synonyms
Taselisib; 1282512-48-4; GDC 0032; UNII-L08J2O299M; 2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanamide; CHEMBL2387080; GDC0032; L08J2O299M; Taselisib [INN]; 2-Methyl-2-(4-{2-[3-Methyl-1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-5,6-Dihydroimidazo[1,2-D][1,4]benzoxazepin-9-Yl}-1h-Pyrazol-1-Yl)propanamide; Taselisib [USAN:INN]; GTPL7794; SCHEMBL1485247; SYN1202; DTXSID00155842; BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 3 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2/3 [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 460.5
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H28N8O2
IUPAC Name
2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide
Canonical SMILES
CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)C5=CN(N=C5)C(C)(C)C(=O)N)C(C)C
InChI
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
InChIKey
BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
51001932
CAS Number
1282512-48-4
DrugBank ID
DB12108
TTD ID
D0UP1Z
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase alpha (PIK3CA) TTEUNMR PK3CA_HUMAN Modulator [3]
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_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 Breast cancer
ICD Disease Classification 2C60-2C65
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
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. (Ligand id: 7794).
3 Company report (BioOncology)