deulorlatinib   Click here for help

GtoPdb Ligand ID: 13488

Synonyms: compound of formula A [US20220024908A1] | TGRX-326 | TGRX326
Compound class: Synthetic organic
Comment: The chemical structure for deulorlatinib was obtained from WHO proposed INN list 131 (August 2024). Chemically it is a deuterated analogue of the approved dual ALK/ROS1 inhibitor lorlatinib. Deulorlatinib is claimed in Shenzen Targetrx patent US20220024908A1 [1], and we predict that deulorlatinib is the INN for their lead compound TGRX-326 (based on their disclosed pipeline and a meeting abstract [2]).
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 8
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 107.31
Molecular weight 406.41
XLogP 0.16
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 C[C@@H]1C2=CC(=CC=C2C(=O)N(C)CC3=NN(C([2H])([2H])[2H])C(=C3C4=CN=C(C(=C4)O1)N)C#N)F
Isomeric SMILES NC1=C2O[C@@H](C3=C(C(N(CC=4C(C(C=N1)=C2)=C(N(N4)C([2H])([2H])[2H])C#N)C)=O)C=CC(=C3)F)C
InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1/i3D3
InChI Key IIXWYSCJSQVBQM-LMUHODJSSA-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/)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel