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Glesatinib hydrochloride

CAT: 0013-GTR19203310-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203310-01Size:25 mg
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Description
Glesatinib hydrochloride is an orally bioavailable, dual MET/SMO tyrosine kinase inhibitor. It has demonstrated activity in preclinical models of non-small cell lung cancer (NSCLC), including overcoming P-glycoprotein-mediated multidrug resistance in both in vitro and in vivo studies.
CAS Number
1123838-51-6
Field of Research
Signal Transduction
Smiles
Cl.COCCNCc1ccc (nc1) -c1cc2nccc (Oc3ccc (NC (=S) NC (=O) Cc4ccc (F) cc4) cc3F) c2s1
Molecular Formula
C31H28ClF2N5O3S2
Molecular Weight
656.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Glesatinib hydrochloride
CAS Number1123838-51-6
PubChem CID127255607
IUPAC NameN-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;hydrochloride
Molecular FormulaC31H28ClF2N5O3S2
Molecular Weight656.2
Topological Polar Surface Area158
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity901
SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=C(C=C5)F)F.Cl
InChI
InChI=1S/C31H27F2N5O3S2.ClH/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19;/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42);1H
InChIKey
TUVXGVPWXBWWEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glesatinib hydrochloride
CAS: 1123838-51-6
CID: 127255607
Formula: C31H28ClF2N5O3S2
MW: 656.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass655.1290161
Monoisotopic Mass655.1290161
Topological Polar Surface Area158 Ų
Heavy Atom Count44
Formal Charge0
Complexity901
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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