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MK-0731

CAT: 0931-T21321-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T21321-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
845256-65-7
Target
Others, Apoptosis, Kinesin, Lipoxygenase
Related Pathways
Cytoskeletal Signaling, Metabolism, Apoptosis, Others
Bioactivity
MK-0731, a synthetic small molecule with potential antineoplastic activity, selectively inhibits kinesin spindle protein (KSP), leading to the inhibition of mitotic spindle assembly, induction of cell cycle arrest during the mitotic phase and apoptosis in tumor cells that overexpress KSP.
Smiles
C(O)[C@@]1(N(C(N(C)[C@@H]2[C@H](F)CN(C)CC2)=O)CC(=C1)C3=C(F)C=CC(F)=C3)C4=CC=CC=C4
Molecular Formula
C25H28F3N3O2
Molecular Weight
459.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MK-0731

MK-0731 is a kinesin spindle protein inhibitor and antineoplastic agent.

CAS Number845256-65-7
PubChem CID11655511
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
Molecular FormulaC25H28F3N3O2
Molecular Weight459.5
XLogP2.8
Topological Polar Surface Area47
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity732
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
Chemical Structure
2D Structure
2D structure of MK-0731
CAS: 845256-65-7
CID: 11655511
Formula: C25H28F3N3O2
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass459.21336163
Monoisotopic Mass459.21336163
Topological Polar Surface Area47 Ų
Heavy Atom Count33
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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