inlexisertib   Click here for help

GtoPdb Ligand ID: 13209

Synonyms: example 53 [US11530206]
Compound class: Synthetic organic
Comment: The chemical structure for inlexisertib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a serine/ threonine kinase inhibitor with antineoplastic potential. The structure is claimed in Deciphera Pharmaceuticals' patent US11530206 in which inhibition of ULK1 kinase is demonstrated [1]. We predicted that inlexisertib might be Deciphera's clinical lead ULK inhibitor DCC-3116, and this was confirmed at the first time disclosures session at the 2024 ACS spring meeting in New Orleans.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 84.8
Molecular weight 535.61
XLogP 1.14
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCC1=CC(=CC=C1NC2=NC(=C(C=N2)C(F)(F)F)NCCCN3CCOCCC3=O)N4CCN(C)CC4
Isomeric SMILES CCC1=CC(=CC=C1NC2=NC=C(C(NCCCN3CCOCCC3=O)=N2)C(F)(F)F)N4CCN(C)CC4
InChI InChI=1S/C26H36F3N7O2/c1-3-19-17-20(35-12-10-34(2)11-13-35)5-6-22(19)32-25-31-18-21(26(27,28)29)24(33-25)30-8-4-9-36-14-16-38-15-7-23(36)37/h5-6,17-18H,3-4,7-16H2,1-2H3,(H2,30,31,32,33)
InChI Key CNBTYICEJGEABG-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
International Nonproprietary Names Click here for help
INN number INN
13005 inlexisertib
Synonyms Click here for help
example 53 [US11530206]
Database Links Click here for help
CAS Registry No. 2543673-19-2 (source: WHO INN record)
GtoPdb PubChem SID 491299991
PubChem CID 155269708
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