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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 declared one ALK inhibitor at that time, NVL-655, and the chemical structure reported in [2] confirmed that neladalkib is the INN for NVL-655.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

neladalkib is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were 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/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

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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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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/)

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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

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/)
References
1. Green JA, Kropp JT, Noci D, Pelish HE, Porter JR, Soglia JR, Tangpeerachaikul A, Turner CD, Zhu VW, Perason DJ. (2023)
Methods of treating solid tumor using (19r)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentaazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),4,8,11,13,15,17,21(25),22-decaen-22-amine.
Patent number: WO2023196910A1. Assignee: Nuvalent, Inc. Priority date: 06/04/2023. Publication date: 12/10/2023.
2. Lin JJ, Horan JC, Tangpeerachaikul A, Swalduz A, Valdivia A, Johnson ML, Besse B, Camidge DR, Fujino T, Yoda S et al.. (2024)
NVL-655 Is a Selective and Brain-Penetrant Inhibitor of Diverse ALK-Mutant Oncoproteins, Including Lorlatinib-Resistant Compound Mutations.
Cancer Discov, 14 (12): 2367-2386. [PMID:39269178]
3. Ou SI, Nagasaka M, Brazel D, Hou Y, Zhu VW. (2021)
Will the clinical development of 4th-generation "double mutant active" ALK TKIs (TPX-0131 and NVL-655) change the future treatment paradigm of ALK+ NSCLC?.
Transl Oncol, 14 (11): 101191. [PMID:34365220]
4. Takei Y, Kuroiwa H, Arai C, Doi Y, Semba K. (2025)
Preclinical Prediction of Resistance Mutations and Proposal of Sequential Treatment Strategies for ALK-positive Lung Cancer Using Next-generation ALK Inhibitors.
Pharm Res, 42 (9): 1497-1509. [PMID:40993323]