Details of the Drug

General Information of Drug (ID: DMCVBQD)

• Drug Name: MLN1117

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1/2	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 363.4
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H17N5O3
  IUPAC Name: [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone
  Canonical SMILES: C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N
  InChI: InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
  InChIKey: BLGWHBSBBJNKJO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 70798655
  CAS Number: 1268454-23-4
  TTD ID: D0Y2NS

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	Inhibitor	[2]

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
PI3-kinase alpha (PIK3CA)	DTT	PIK3CA	1.59E-38	-0.65	-1.11

References

• [1] ClinicalTrials.gov (NCT02393209) Docetaxel With or Without MLN1117 in Participants With Locally Advanced or Metastatic Non-small Cell Lung Cancer. U.S. National Institutes of Health.
• [2] National Cancer Institute Drug Dictionary (drug id 714372).