Icotinib Hydrochloride

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Also known as: 1204313-51-8, Icotinib (hydrochloride), Icotinib hcl, Bpi-2009h, Jtd32i0j83, N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride

Molecular Formula

C₂₂H₂₂ClN₃O₄

Molecular Weight

427.9 g/mol

InChI Key

PNNGXMJMUUJHAV-UHFFFAOYSA-N

FDA UNII

JTD32I0J83

Icotinib Hydrochloride is the hydrochloride salt form of icotinib, an orally available quinazoline-based inhibitor of epidermal growth factor receptor (EGFR), with potential antineoplastic activity. Icotinib selectively inhibits the wild-type and several mutated forms of EGFR tyrosine kinase. This may lead to an inhibition of EGFR-mediated signal transduction and may inhibit cancer cell proliferation. EGFR, a receptor tyrosine kinase, has been upregulated in a variety of cancer cell types.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride

2.1.2 InChI

InChI=1S/C22H21N3O4.ClH/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20;/h1,3-5,12-15H,6-11H2,(H,23,24,25);1H

2.1.3 InChI Key

PNNGXMJMUUJHAV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4.Cl

2.2 Other Identifiers

2.2.1 UNII

JTD32I0J83

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1204313-51-8

2. Icotinib (hydrochloride)

3. Icotinib Hcl

4. Bpi-2009h

5. Jtd32i0j83

6. N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride

7. (1,4,7,10)tetraoxacyclododecino(2,3-g)quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-, Hydrochloride (1:1)

8. Unii-jtd32i0j83

9. Chembl4297665

10. Dtxsid80152859

11. Hms3750o09

12. Bcp06306

13. Ex-a2070

14. Akos026750418

15. Cs-0918

16. Icotinib Hydrochloride [who-dd]

17. Ac-29741

18. As-78690

19. Da-33566

20. Hy-15164

21. Ft-0701515

22. A13718

23. A925581

24. Q27281690

25. N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride

26. N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine Hydrochloride

27. N-(3-ethynylphenyl)-7h,8h,10h,11h,13h,14h-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine Hydrochloride

2.4 Create Date

2010-02-15

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂ClN₃O₄
Molecular Weight	427.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	427.1298839 g/mol
Monoisotopic Mass	427.1298839 g/mol
Topological Polar Surface Area	74.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	553
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Icotinib Hydrochloride

Icotinib Hydrochloride

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