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Lapatinib-d4-1

CAT: 0804-HY-50898S3-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-50898S3-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lapatinib-d4-1 is deuterium labeled Lapatinib. Lapatinib (GW572016) is a potent inhibitor of the ErbB-2 and EGFR tyrosine kinase domains with IC50 values against purified EGFR and ErbB-2 of 10.2 and 9.8 nM, respectively[1].
CAS Number
1184264-15-0
Product Name Alternative
GW572016-d4-1; GW2016-d4-1
UNSPSC
12352005
Target
Autophagy; EGFR; Ferroptosis; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Autophagy; JAK/STAT Signaling; Others; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Solubility
10 mM in DMSO
Smiles
CS(CCNCC1=CC=C(O1)C2=CC(C(NC3=CC(Cl)=C(C=C3)OCC4=C([2H])C(F)=C([2H])C([2H])=C4[2H])=NC=N5)=C5C=C2)(=O)=O
Molecular Formula
C29H22D4ClFN4O4S
Molecular Weight
585.08
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Rusnak DW, et al. The effects of the novel, reversible epidermal growth factor receptor/ErbB-2 tyrosine kinase inhibitor, GW2016, on the growth of human normal and tumor-derived cell lines in vitro and in vivo. Mol Cancer Ther. 2001 Dec;1 (2) :85-94
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Lapatinib-d4-1
CAS Number1184264-15-0
PubChem CID44199992
IUPAC NameN-[3-chloro-4-[(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
Molecular FormulaC29H26ClFN4O4S
Molecular Weight585.1
XLogP5.1
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity898
SMILES
[2H]C1=C(C(=C(C(=C1[2H])F)[2H])COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CNCCS(=O)(=O)C)Cl)[2H]
InChI
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/i2D,3D,4D,13D
InChIKey
BCFGMOOMADDAQU-XODZCWLCSA-N
Chemical Structure
2D Structure
2D structure of Lapatinib-d4-1
CAS: 1184264-15-0
CID: 44199992
Formula: C29H26ClFN4O4S
MW: 585.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.1
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass584.1598393
Monoisotopic Mass584.1598393
Topological Polar Surface Area115 Ų
Heavy Atom Count40
Formal Charge0
Complexity898
Isotope Atom Count4
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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