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
Structure
3D MOL 2D MOL
#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
CAS Number
845256-65-7
DrugBank ID
DB08037
TTD ID
D0V2YJ

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.