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MEK inhibitor

CAT: 0127-BISN0288-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BISN0288-01Size:1 mg
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CAS Number
334951-92-7
MDL Number
MFCD18074527
Smiles
CNC(=O)c1ccc2\C(=C(\Nc3cccc(CN(C)C)c3)/c4ccccc4)\C(=O)Nc2c1
Notes
MAPK/ERK Signalling Pathway

Chemical Information

MEK inhibitor
CAS Number334951-92-7
PubChem CID135742497
IUPAC Name3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide
Molecular FormulaC26H26N4O2
Molecular Weight426.5
XLogP4.3
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity660
SMILES
CNC(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=CC(=C3)CN(C)C)C4=CC=CC=C4
InChI
InChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,29,32H,16H2,1-3H3,(H,27,31)
InChIKey
UPICVLXBXZXYIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MEK inhibitor
CAS: 334951-92-7
CID: 135742497
Formula: C26H26N4O2
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass426.20557608
Monoisotopic Mass426.20557608
Topological Polar Surface Area80.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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