neladalkib   Click here for help

GtoPdb Ligand ID: 13214

Synonyms: compound 1 [WO2023196910]
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for neladalkib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as an anaplastic lymphoma kinase (ALK) inhibitor with potential antineoplastic action. It is claimed in Nuvalent's patent WO2023196910 [1]. Nuvalent's pipeline declares one ALK inhibitor, NVL-655, so we suspect that this may be neladalkib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 78.81
Molecular weight 452.91
XLogP 2.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1C2=C(CC3=CN(C)N=C3C4=CC=C(C=C4[C@@H](C)OC5=CC2=CN=C5N)F)C(=N1)Cl
Isomeric SMILES CCN1C2=C(CC3=CN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C(=N1)Cl
InChI InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChI Key FWZSCAQEBTVTOM-GFCCVEGCSA-N