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Tarloxotinib (bromide)

CAT: 0804-HY-17632-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17632-01Size:1 mg
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Description
Tarloxotinib bromide (TH-4000) is an irreversible EGFR/HER2 inhibitor.
CAS Number
1636180-98-7
Product Name Alternative
TH-4000
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
EGFR
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tarloxotinib_bromide.html
Purity
98.02
Solubility
DMSO : ≥ 33 mg/mL
Smiles
BrC1=C(Cl)C=CC(NC2=NC=NC3=C2C=C(NC(/C=C/C[N+](C)(C)CC4=C([N+]([O-])=O)N=CN4C)=O)N=C3)=C1.[Br-]
Molecular Formula
C24H24Br2ClN9O3
Molecular Weight
681.77
Precautions
H302, H315, H319, H335
References & Citations
[1]Shevan Silva, Abstract A67: Preclinical efficacy of tarloxotinib bromide (TH-4000), a hypoxia-activated EGFR/HER2 inhibitor: rationale for clinical evaluation in EGFR mutant, T790M-negative NSCLC following progression on EGFR-TKI therapy. Abstracts: AACR-NCI-EORTC International Conference: Molecular Targets and Cancer Therapeutics; November 5-9, 2015; Boston, MA.|[2]Adam V. Patterson, Abstract 5358: The hypoxia-activated EGFR-TKI TH-4000 overcomes erlotinib-resistance in preclinical NSCLC models at plasma levels achieved in a Phase 1 clinical trial. AACR 106th Annual Meeting 2015; April 18-22, 2015; Philadelphia, PA.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
ErbB2/HER2

Chemical Information

Tarloxotinib Bromide
CAS Number1636180-98-7
PubChem CID51038315
IUPAC Name[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
Molecular FormulaC24H24Br2ClN9O3
Molecular Weight681.8
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity862
SMILES
CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-].[Br-]
InChI
InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;
InChIKey
WAKIMVYUBWMMHJ-FXRZFVDSSA-N
Chemical Structure
2D Structure
2D structure of Tarloxotinib Bromide
CAS: 1636180-98-7
CID: 51038315
Formula: C24H24Br2ClN9O3
MW: 681.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass681.00369
Monoisotopic Mass679.00574
Topological Polar Surface Area143 Ų
Heavy Atom Count39
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
206511Tarloxotinib bromide
A20849-50Tarloxotinib bromide 50mg
A20849-10Tarloxotinib bromide 10mg
A20849-25Tarloxotinib bromide 25mg
A20849-5Tarloxotinib bromide 5mg
A20849-100Tarloxotinib bromide 100mg
A20849-1Tarloxotinib bromide 1mg
A20849-10mM-DTarloxotinib bromide 10mM * 1mL in DMSO
29309654-500gHexadecyltrimethylammonium bromide (Cetyltrimethylammonium bromide)
CB0105Cetyldimethylethyl ammonium bromide (Ethylhexadecyldimethylammonium bromide)

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