Details of the Drug

General Information of Drug (ID: DMG5Q7F)

• Drug Name: IPI-549
• Synonyms: XUMALORDVCFWKV-IBGZPJMESA-N; IPI549; 1693758-51-8; CHEMBL3984425; GTPL9563; SCHEMBL16629991; IPI 549; MolPort-044-756-207; EX-A1057; s8330; BDBM50192880; ZINC584906867; AKOS030627132; CS-6106; compound 26 [PMID: 27660692]; AC-29898; HY-100716; Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 2-amino-N-[(1S)-1-[1,2-dihydro-8-[2-(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-3-isoquinolinyl]ethyl]-; 2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide; (S)-2-amino-N-(1-(8-((

Indication

Disease Entry	ICD 11	Status	REF
Bladder cancer	2C94	Phase 2	[1]
Adrenocortical carcinoma	2D11.Z	Phase 1	[2]
Breast cancer	2C60-2C65	Phase 1	[2]
Head and neck cancer	2D42	Phase 1	[2]
Melanoma	2C30	Phase 1	[2]
Mesothelioma	2C51.2	Phase 1	[2]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[2]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 528.6
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C30H24N8O2
  IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
  Canonical SMILES: C[C@@H](C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N
  InChI: InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
  InChIKey: XUMALORDVCFWKV-IBGZPJMESA-N
• Cross-matching ID:
  PubChem CID: 91933883
  CAS Number: 1693758-51-8
  DrugBank ID: DB16296
  TTD ID: D0I3LO
• 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 gamma (PIK3CG)	TTHBTOP	PK3CG_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Bladder cancer
• ICD Disease Classification: 2C94

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
PI3-kinase gamma (PIK3CG)	DTT	PIK3CG	9.64E-01	-0.07	-0.3

References

• [1] ClinicalTrials.gov (NCT03980041) Study to Evaluate the Efficacy/Safety of IPI-549 in Combination With Nivolumab in Patients With Advanced Urothelial Carcinoma (MARIO-275). U.S. National Institutes of Health.
• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)