Details of the Drug

General Information of Drug (ID: DM2TAUR)

• Drug Name: MK-0731
• Synonyms: C-4251; MK-731

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 459.5
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H28F3N3O2
  IUPAC Name: (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
  Canonical SMILES: CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
  InChI: InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
  InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
• Cross-matching ID:
  PubChem CID: 11655511
  ChEBI ID: CHEMBL481931
  CAS Number: 845256-65-7
  UNII: 8HIJ5G3O02
  DrugBank ID: DB08037
  TTD ID: D0V2YJ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• 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
Kinesin-like protein KIF11 (KIF11)	TTTRP0H	KIF11_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
Kinesin-like protein KIF11 (KIF11)	DTT	KIF11	5.72E-26	-1.17	-1.31

References

• [1] ClinicalTrials.gov (NCT00104364) A Study of MK0731 in Patients With Advanced Solid Tumors (0731-002)(COMPLETED). U.S. National Institutes of Health.
• [2] Kinesins and cancer. Nat Rev Cancer. 2012 Jul 24;12(8):527-39.