Details of the Drug

General Information of Drug (ID: DM0OVZ2)

• Drug Name: PMID27841036-Compound-37
• Synonyms: 2X-121

Indication

Disease Entry	ICD 11	Status	REF
Ovarian cancer	2C73	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 317.3
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H15N5O
  IUPAC Name: 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
  Canonical SMILES: C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3
  InChI: InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
  InChIKey: JLFSBHQQXIAQEC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 135565981
  CAS Number: 1140964-99-3
  TTD ID: D0F5TD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[2]
Poly [ADP-ribose] polymerase 2 (PARP2)	TTQ4V96	PARP2_HUMAN	Inhibitor	[2]
Tankyrase-1 (TNKS-1)	TTVUSO7	TNKS1_HUMAN	Inhibitor	[2]
Tankyrase-2 (TNKS-2)	TTFQI4H	TNKS2_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 02 Neoplasm
• Disease Class: ICD-11: 2C82 Prostate cancer
• The Studied Tissue: Ovarian tissue
• The Studied Disease: Ovarian cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

References

• [1] ClinicalTrials.gov (NCT03878849) Investigation of 2X-121 in Patients With Advanced Ovarian Cancer Selected by the 2X-121 DRP (PREDICT 2X-121). U.S. National Institutes of Health.
• [2] PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.