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Repotrectinib

CAT: 0804-HY-103022-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103022-05Size:50 mg
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Description
Repotrectinib (TPX-0005) is a potent ROS1 (IC50=0.07 nM) and TRK (IC50=0.83/0.05/0.1 nM for TRKA/B/C) inhibitor. Repotrectinib potently inhibits WT ALK (IC50=1.01 nM) . Repotrectinib has anti-cancer activity[1][2].
CAS Number
1802220-02-5
Product Name Alternative
TPX-0005
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Anaplastic lymphoma kinase (ALK) ; ROS Kinase; Trk Receptor
Type
Reference compound
Related Pathways
Neuronal Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/TPX-0005.html
Purity
99.93
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
O=C1NC[C@H](C)OC2=CC=C(F)C=C2[C@@H](C)NC3=NC4=C1C=NN4C=C3
Molecular Formula
C18H18FN5O2
Molecular Weight
355.37
Precautions
H302, H315, H319, H335
References & Citations
[1]Dayong Zhai, et al. Abstract 2132: The novel, rationally-designed, ALK/SRC inhibitor TPX-0005 overcomes multiple acquired resistance mechanisms to current ALK inhibitors. Cancer Research. July 2016|[2]Karachaliou N, et al. Common Co-activation of AXL and CDCP1 in EGFR-mutation-positive Non-smallcell Lung Cancer Associated With Poor Prognosis. EBioMedicine. 2018 Mar;29:112-127.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
TrkA

Chemical Information

Repotrectinib

Repotrectinib is an azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary carboxamide, a cyclic ether, a pyrazolopyrimidine, an azamacrocycle and a member of monofluorobenzenes.

CAS Number1802220-02-5
PubChem CID135565923
IUPAC Name(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
Molecular FormulaC18H18FN5O2
Molecular Weight355.4
XLogP2.1
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity524
SMILES
C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C
InChI
InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKey
FIKPXCOQUIZNHB-WDEREUQCSA-N
Chemical Structure
2D Structure
2D structure of Repotrectinib
CAS: 1802220-02-5
CID: 135565923
Formula: C18H18FN5O2
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass355.14445300
Monoisotopic Mass355.14445300
Topological Polar Surface Area80.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A4650-25Repotrectinib
A19850-1Repotrectinib 1mg
A19850-5Repotrectinib 5mg
A19850-50Repotrectinib 50mg
A19850-100Repotrectinib 100mg
A19850-10Repotrectinib 10mg
A19850-2Repotrectinib 2mg
A19850-25Repotrectinib 25mg
C13515-10mM/1mLRepotrectinib (TPX-0005)
A19850-10mM-DRepotrectinib 10mM * 1mL in DMSO

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