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Theliatinib (HMPL-309)

CAT: 1568-C13516Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C13516Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1353644-70-8
SKU
C13516-5mg
Target
EGFR
Applications
Protein Tyrosine Kinase
Smiles
COC1=C (NC (=O) N2CC3CCN (C) C3C2) C=C4C (=NC=NC4=C1) NC5=CC (=CC=C5) C#C
Molecular Formula
C25H26N6O2
Additionnal Information
Theliatinib (HMPL-309) is a highly potent EGFR inhibitor with Ki value of 0.05 nM against the wild type EGFR and IC50 values of 3 nM and 22 nM against EGFR and EGFR T790M/L858R mutant. It demonstrats 50 fold greater selectivity for EGFR compared to 72 other kinases.
Storage Conditions
3 years -20°C powder

Chemical Information

Theliatinib

Xiliertinib is a small molecule drug. The usage of the INN stem '-ertinib' in the name indicates that Xiliertinib is a epidermal growth factor receptor (EGFR) inhibitor. Xiliertinib is under investigation in clinical trial NCT02601274 (Study of Theliatinib (HMPL-309) in Patients With Advanced Solid Tumor). Xiliertinib has a monoisotopic molecular weight of 442.21 Da.

CAS Number1353644-70-8
PubChem CID54759275
IUPAC Name(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
Molecular FormulaC25H26N6O2
Molecular Weight442.5
XLogP3.1
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity754
SMILES
CN1CC[C@H]2[C@@H]1CN(C2)C(=O)NC3=C(C=C4C(=C3)C(=NC=N4)NC5=CC=CC(=C5)C#C)OC
InChI
InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1
InChIKey
FSXCKIBROURMFT-VGSWGCGISA-N
Chemical Structure
2D Structure
2D structure of Theliatinib
CAS: 1353644-70-8
CID: 54759275
Formula: C25H26N6O2
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass442.21172409
Monoisotopic Mass442.21172409
Topological Polar Surface Area82.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity754
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

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