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Gandotinib (LY2784544)

CAT: 1568-C16683-200mgSize: 200 mgDry Ice: YesHazardous: No
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CAT#:1568-C16683-200mgSize:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1229236-86-5
Target
JAK
Applications
Angiogenesis
Smiles
CC1=CC (=NN1) NC2=NN3C (=C (N=C3C (=C2) CN4CCOCC4) C) CC5=C (C=C (C=C5) Cl) F
Molecular Formula
C23H25ClFN7O
Additionnal Information
Gandotinib (LY2784544) is a potent JAK2 inhibitor with IC50 of 3 nM, effective in JAK2V617F, 8- and 20-fold selective versus JAK1 and JAK3. Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Gandotinib

Gandotinib is a member of pyridazines.

CAS Number1229236-86-5
PubChem CID46213929
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
Molecular FormulaC23H25ClFN7O
Molecular Weight469.9
XLogP3.8
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity644
SMILES
CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F
InChI
InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
InChIKey
SQSZANZGUXWJEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gandotinib
CAS: 1229236-86-5
CID: 46213929
Formula: C23H25ClFN7O
MW: 469.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.9
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass469.1793143
Monoisotopic Mass469.1793143
Topological Polar Surface Area83.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity644
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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