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Larotinib (mesylate hydrate)

CAT: 0804-HY-153110A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153110A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Larotinib mesylate hydrate is a potent broad-spectrum and orally active tyrosine kinase inhibitor (TKI) with EGFR as the main target with an IC50 of 0.6 nM[1].
CAS Number
2097129-93-4
UNSPSC
12352005
Target
Btk; EGFR; IRAK
Type
Reference compound
Related Pathways
Immunology/Inflammation; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/larotinib-mesylate-hydrate.html
Concentration
10mM
Purity
98.66
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
COC(C(OCCCN1C[C@]2([H])[C@](OCCO2)([H])C1)=C3)=CC4=C3C(NC5=CC(Cl)=C(C=C5)F)=NC=N4.CS(=O)(O)=O.CS(=O)(O)=O.O
Molecular Formula
C26H36ClFN4O11S2
Molecular Weight
699.17
References & Citations
[1]Liu J, et al. Phase I Trial to Evaluate the Tolerance, Pharmacokinetics and Efficacy of the Broad-Spectrum ErbB Family Inhibitor Larotinib Mesylate in Patients With Advanced Solid Tumors. Front Pharmacol. 2021 Feb 18;12:636324.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
EGFR/ErbB1/HER1; ErbB2/HER2; ErbB4/HER4; IRAK1

Chemical Information

Larotinib (mesylate hydrate)
CAS Number2097129-93-4
PubChem CID168006954
IUPAC Name6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;methanesulfonic acid;hydrate
Molecular FormulaC26H36ClFN4O11S2
Molecular Weight699.2
Topological Polar Surface Area204
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity733
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4C[C@@H]5[C@H](C4)OCCO5.CS(=O)(=O)O.CS(=O)(=O)O.O
InChI
InChI=1S/C24H26ClFN4O4.2CH4O3S.H2O/c1-31-20-11-19-16(24(28-14-27-19)29-15-3-4-18(26)17(25)9-15)10-21(20)32-6-2-5-30-12-22-23(13-30)34-8-7-33-22;2*1-5(2,3)4;/h3-4,9-11,14,22-23H,2,5-8,12-13H2,1H3,(H,27,28,29);2*1H3,(H,2,3,4);1H2/t22-,23+;;;
InChIKey
SOZDTNWXBLYRLP-GQOINVLUSA-N
Chemical Structure
2D Structure
2D structure of Larotinib (mesylate hydrate)
CAS: 2097129-93-4
CID: 168006954
Formula: C26H36ClFN4O11S2
MW: 699.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass698.1494562
Monoisotopic Mass698.1494562
Topological Polar Surface Area204 Ų
Heavy Atom Count45
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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