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WP 1130

CAT: 0926-FW166984-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FW166984-02Size:5 mg
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CAS Number
856243-80-6
MDL Number
MFCD18839228
Smiles
CCC[C@@H] (C1=CC=CC=C1) NC (=O) /C (=C/C2=NC (=CC=C2) Br) /C#N
Molecular Formula
C19H18BrN3O
Molecular Weight
384.27 g/mol
Controlled
No

Chemical Information

Degrasyn

a JAK2 kinase inhibitor that induces rapid degradation of c-Myc protein in MM-1 multiple myeloma and other tumor cell lines; structure in first source

CAS Number856243-80-6
PubChem CID11222830
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
Molecular FormulaC19H18BrN3O
Molecular Weight384.3
XLogP4.3
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity490
SMILES
CCC[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=NC(=CC=C2)Br)/C#N
InChI
InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1
InChIKey
LIDOPKHSVQTSJY-VMEIHUARSA-N
Chemical Structure
2D Structure
2D structure of Degrasyn
CAS: 856243-80-6
CID: 11222830
Formula: C19H18BrN3O
MW: 384.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.3
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass383.06332
Monoisotopic Mass383.06332
Topological Polar Surface Area65.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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