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Anticancer agent 82

CAT: 0013-GTR19186779Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186779Size:100 mg
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Description
Anticancer agent 82 is an orally bioavailable derivative of FiVe1, a selective small molecule targeting vimentin. It induces vimentin hyperphosphorylation at Ser56, leading to mitotic disruption and multinucleation in transformed mesenchymal cells. This agent is suitable for in vitro mechanistic studies and in vivo research on vimentin-expressing cancers.
CAS Number
2319587-80-7
Field of Research
Protein Biochemistry
Smiles
COc1cc (Cl) cc (c1) N1CCN (CC1) c1cnnc2c (Cl) cccc12
Molecular Formula
C19H18Cl2N4O
Molecular Weight
389.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Vimentin-IN-1
CAS Number2319587-80-7
PubChem CID156552418
IUPAC Name8-chloro-4-[4-(3-chloro-5-methoxyphenyl)piperazin-1-yl]cinnoline
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.3
XLogP4.1
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity463
SMILES
COC1=CC(=CC(=C1)N2CCN(CC2)C3=CN=NC4=C3C=CC=C4Cl)Cl
InChI
InChI=1S/C19H18Cl2N4O/c1-26-15-10-13(20)9-14(11-15)24-5-7-25(8-6-24)18-12-22-23-19-16(18)3-2-4-17(19)21/h2-4,9-12H,5-8H2,1H3
InChIKey
JWIRSMDIIXNJAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vimentin-IN-1
CAS: 2319587-80-7
CID: 156552418
Formula: C19H18Cl2N4O
MW: 389.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.3
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass388.0857666
Monoisotopic Mass388.0857666
Topological Polar Surface Area41.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity463
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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