Alflutinib
PubChem CID
118861389
Structure
Molecular Formula
Synonyms
- Alflutinib
- 1869057-83-9
- firmonertinib
- furmonertinib
- AST2818
Molecular Weight
568.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2016-04-09
- Modify:2025-01-18
Description
Alflutinib is under investigation in clinical trial NCT03452592 (Efficacy and Safety of Alflutinib in Locally Advanced or Metastatic Non-small Cell Lung Cancer Patients With T790M).
Firmonertinib is an orally available selective inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, firmonertinib specifically binds to and inhibits the tyrosine kinase activity of EGFR T790M, a secondarily acquired resistance mutation. This prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization. Compared to some other EGFR inhibitors, alflutinib may have therapeutic benefits in tumors with T790M-mediated drug resistance.
FIRMONERTINIB is a small molecule drug with a maximum clinical trial phase of III (across all indications) and has 4 investigational indications.
Chemical Structure Depiction
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
GHKOONMJXNWOIW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H31F3N8O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
1869057-83-9
- aflutinib
- AST2818
- furmonertinib
- furmonertinib mesylate
- Ivesa
- N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide
- Alflutinib
- 1869057-83-9
- firmonertinib
- furmonertinib
- AST2818
- AST-2818
- N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide
- A49A7A5YN4
- Ivesa
- N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)acrylamide
- 2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl)-
- Aflutinib
- Alflutinib?
- N-(2-(2-(dimethylamino)ethyl-methylamino)-5-((4-(1-methylindol-3-yl)pyrimidin-2-yl)amino)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide
- firmonertinib [INN]
- alflutinib (pseudo INN)
- Firmonertinib (USAN/INN)
- UNII-A49A7A5YN4
- FURMONERTINIB [WHO-DD]
- CHEMBL4297258
- SCHEMBL17490447
- GTPL10477
- GHKOONMJXNWOIW-UHFFFAOYSA-N
- BCP30339
- example 3 [US10072002B2]
- AKOS040745008
- AT42596
- EX-A2868-1
- AC-36862
- TS-08244
- HY-112870
- D12956
- Alflutinib(AST2818;AST-2818;ASK120067)
- Alflutinib, AST-2818, AST2818, AST 2818
- FIRMONERTINIB (SYNONYMS: ALFLUTINIB; FURMONERTINIB; AST2818)
- Alflutinib;AST-2818;AST 2818;ASK120067;ASK 120067;ASK-120067
- N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide
- N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
568.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
568.25220675 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
568.25220675 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
100 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
865
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Kinase Inhibitors
Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GHKOONMJXNWOIW-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseGuide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useAlflutinibhttps://www.drugbank.ca/drugs/DB16087
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ClinicalTrials.govLICENSEThe ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licenceFIRMONERTINIBhttps://platform.opentargets.org/drug/CHEMBL4297258
- EU Clinical Trials Register
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlTarget-based classification of drugshttp://www.genome.jp/kegg-bin/get_htext?br08310.keg
- NIPH Clinical Trials Search of Japan
- PharmGKBLICENSEPharmGKB data are subject to the Creative Commons Attribution-ShareALike 4.0 license (https://creativecommons.org/licenses/by-sa/4.0/).https://www.pharmgkb.org/page/policies
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlProtein Kinase Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68047428
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395130034https://pubchem.ncbi.nlm.nih.gov/substance/395130034
CONTENTS