Details of the Drug

General Information of Drug (ID: DM21WBH)

Drug Name
MK-2461
Synonyms MK 2461
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 495.6
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H25N5O5S
IUPAC Name
14-[[[(2R)-1,4-dioxan-2-yl]methyl-methylsulfamoyl]amino]-5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Canonical SMILES
CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)NS(=O)(=O)N(C)C[C@@H]5COCCO5)N=C2
InChI
InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
InChIKey
JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
44137946
CAS Number
917879-39-1
TTD ID
D00DRL
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
BDNF/NT-3 growth factors receptor (TrkB) TTKN7QR NTRK2_HUMAN Inhibitor [1]
Fibroblast growth factor receptor 1 (FGFR1) TTRLW2X FGFR1_HUMAN Inhibitor [1]
Fibroblast growth factor receptor 2 (FGFR2) TTGJVQM FGFR2_HUMAN Inhibitor [1]
Fibroblast growth factor receptor 3 (FGFR3) TTST7KB FGFR3_HUMAN Inhibitor [1]
Fms-like tyrosine kinase 3 (FLT-3) TTGJCWZ FLT3_HUMAN Inhibitor [1]
Macrophage-stimulating protein receptor (RON) TTBQ3OC RON_HUMAN Inhibitor [1]
NT-3 growth factor receptor (TrkC) TTXABCW NTRK3_HUMAN Inhibitor [1]
Platelet-derived growth factor receptor beta (PDGFRB) TTI7421 PGFRB_HUMAN Inhibitor [1]
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Inhibitor [1]
Tyrosine-protein kinase Mer (MERTK) TTO7LKR MERTK_HUMAN Inhibitor [1]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
Vascular endothelial growth factor receptor 3 (FLT-4) TTDCBX5 VGFR3_HUMAN Inhibitor [1]
VEGFR1 messenger RNA (VEGFR1 mRNA) TT1VAUK VGFR1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
High affinity nerve growth factor receptor (NTRK1) OTJORQAU NTRK1_HUMAN Gene/Protein Processing [2]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [2]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [2]
RAC-alpha serine/threonine-protein kinase (AKT1) OT8H2YY7 AKT1_HUMAN Post-Translational Modifications [2]
Vascular endothelial growth factor receptor 1 (FLT1) OTT0OGYS VGFR1_HUMAN Gene/Protein Processing [2]
Vascular endothelial growth factor receptor 2 (KDR) OT15797V VGFR2_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
NT-3 growth factor receptor (TrkC) DTT NTRK3 7.06E-04 -0.14 -0.43
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Fibroblast growth factor receptor 3 (FGFR3) DTT FGFR3 5.83E-03 0.08 0.1
Fibroblast growth factor receptor 1 (FGFR1) DTT FGFR1 4.79E-02 -0.03 -0.15
Tyrosine-protein kinase Mer (MERTK) DTT MERTK 5.86E-04 0.3 0.47
Proto-oncogene c-Met (MET) DTT MET 1.08E-03 -0.24 -0.4
BDNF/NT-3 growth factors receptor (TrkB) DTT NTRK2 3.06E-01 -0.15 -0.31
Platelet-derived growth factor receptor beta (PDGFRB) DTT PDGFRB 5.35E-10 0.36 0.89
Fibroblast growth factor receptor 2 (FGFR2) DTT FGFR2 4.82E-01 -0.03 -0.2
Fms-like tyrosine kinase 3 (FLT-3) DTT FLT3 2.11E-01 -0.05 -0.16
Vascular endothelial growth factor receptor 3 (FLT-4) DTT FLT4 6.00E-01 -0.04 -0.23
Macrophage-stimulating protein receptor (RON) DTT MST1R 1.59E-01 -0.03 -0.23
VEGFR1 messenger RNA (VEGFR1 mRNA) DTT FLT1 1.64E-05 0.29 0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 MK-2461, a novel multitargeted kinase inhibitor, preferentially inhibits the activated c-Met receptor. Cancer Res. 2010 Feb 15;70(4):1524-33.
2 Discovery of a 5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one (MK-2461) inhibitor of c-Met kinase for the treatment of cancer. J Med Chem. 2011 Jun 23;54(12):4092-108. doi: 10.1021/jm200112k. Epub 2011 May 24.