nefextinib   Click here for help

GtoPdb Ligand ID: 13213

Synonyms: example 31 [CN106366093A] | MAX-40279 | MAX-40279-01 | MAX40279
Compound class: Synthetic organic
Comment: The chemical structure for INN nefextinib (proposed INN list 130, Feb. 2024) matches PubChem CID 126495573, and onto the company research code MAX-40279 which is an orally bioavailable, dual FLT3/FGFR receptor tyrosine kinase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 98.91
Molecular weight 438.52
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C2=C(C=C(C=C2)F)OC)C3=NC(=NC=C3S1)NC4=CN(C5CCNCC5)N=C4
Isomeric SMILES CC1=C(C2=NC(=NC=C2S1)NC3=CN(N=C3)C4CCNCC4)C5=C(C=C(C=C5)F)OC
InChI InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)
InChI Key AVIOBQFPAGEICQ-UHFFFAOYSA-N
References
1. Xu Z, Zhang N, Wang T, Sun Q, Wang Y. (2017)
Fused pyrimidine compound, and intermediate, preparation method, composition and application of.
Patent number: CN106366093A. Assignee: Guangzhou Re Pharmaceutical Technology Co Ltd. Priority date: 21/07/2016. Publication date: 01/02/2017.