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Cmpd-A

CAT: 0931-T70628-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70628-01Size:25 mg
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CAS Number
1446399-26-3
Target
Others
Related Pathways
Others
Bioactivity
Cmpd-A is a time-dependent CENP-E inhibitor with potent antitumor activity. Cmpd-A inhibits the ATPase activity of the CENP-E motor domain, acting as a time-dependent inhibitor with an ATP-competitive-like behavior. Cmpd-A causes chromosome misalignment on the metaphase plate, leading to prolonged mitotic arrest. Treatment with Cmpd-A induces antiproliferation in multiple cancer cell lines.
Smiles
C(N(CCN(C)C)C1C=2C(S(=O)(=O)C1)=C(C#N)C(C(F)(F)F)=CC2)(=O)C3=C(N4C(=N3)C=CC=C4OC)C5=CC(C)=C(F)C=C5
Molecular Formula
C30H27F4N5O4S
Molecular Weight
629.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cmpd-A
CAS Number1446399-26-3
PubChem CID71544061
IUPAC NameN-[7-cyano-1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]-N-[2-(dimethylamino)ethyl]-3-(4-fluoro-3-methylphenyl)-5-methoxyimidazo[1,2-a]pyridine-2-carboxamide
Molecular FormulaC30H27F4N5O4S
Molecular Weight629.6
XLogP5.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1210
SMILES
CC1=C(C=CC(=C1)C2=C(N=C3N2C(=CC=C3)OC)C(=O)N(CCN(C)C)C4CS(=O)(=O)C5=C4C=CC(=C5C#N)C(F)(F)F)F
InChI
InChI=1S/C30H27F4N5O4S/c1-17-14-18(8-11-22(17)31)27-26(36-24-6-5-7-25(43-4)39(24)27)29(40)38(13-12-37(2)3)23-16-44(41,42)28-19(23)9-10-21(20(28)15-35)30(32,33)34/h5-11,14,23H,12-13,16H2,1-4H3
InChIKey
LSBPCEAYWVLUDD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cmpd-A
CAS: 1446399-26-3
CID: 71544061
Formula: C30H27F4N5O4S
MW: 629.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.6
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass629.17198818
Monoisotopic Mass629.17198818
Topological Polar Surface Area116 Ų
Heavy Atom Count44
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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