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GSK461364 50mg

CAT: 0628-A10442-50Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
929095-18-1

Chemical Information

5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide

GSK461364 is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by 5-carbamoyl-4-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophen-2-yl and (4-methylpiperazin-1-yl)methyl groups at positions 1 and 6, respectively. It is an ATP-competitive polo-like kinase 1 (PLK1) inhibitor (Ki = 2.2 nM). It has a role as an EC 2.7.11.21 (polo kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a primary carboxamide, a member of benzimidazoles, an ether, a member of thiophenes, a N-methylpiperazine and a member of (trifluoromethyl)benzenes.

CAS Number929095-18-1
PubChem CID15983966
IUPAC Name5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.6
XLogP4.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity814
SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)N
InChI
InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
InChIKey
ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of 5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide
CAS: 929095-18-1
CID: 15983966
Formula: C27H28F3N5O2S
MW: 543.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass543.19158081
Monoisotopic Mass543.19158081
Topological Polar Surface Area105 Ų
Heavy Atom Count38
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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