lomonitinib   Click here for help

GtoPdb Ligand ID: 13750

Synonyms: ZE46-0134
Compound class: Synthetic organic
Comment: Lomonitinib is the INN for a tyrosine kinase inhibitor with antineoplastic potential. It appears to be the INN for Eilean Therapeutics' pan-FLT3/IRAK4 inhibitor (ZE46-0134) that is designed to simultaneously target clinically relevant resistance and activating FLT3 mutations and putative escape pathways (that arise via activation of IRAK4) in advanced AML [1].
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 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 58.45
Molecular weight 436.51
XLogP 1.78
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 COC1=C(C=C(C=C1)C2=NN(C3=CC=C4CCNCC4=C3)C5=C2C=NC6=C5C=CC=C6)OC
Isomeric SMILES COC=1C=C(C=CC1OC)C2=NN(C3=C2C=NC=4C=CC=CC34)C5=CC=C6CCNCC6=C5
InChI InChI=1S/C27H24N4O2/c1-32-24-10-8-18(14-25(24)33-2)26-22-16-29-23-6-4-3-5-21(23)27(22)31(30-26)20-9-7-17-11-12-28-15-19(17)13-20/h3-10,13-14,16,28H,11-12,15H2,1-2H3
InChI Key AAIAGDXMETYTJE-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
3-(3,4-dimethoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[4,3-c]quinoline
International Nonproprietary Names Click here for help
INN number INN
13355 lomonitinib
Synonyms Click here for help
ZE46-0134
Database Links Click here for help
CAS Registry No. 2923221-56-9 (source: WHO INN record)
GtoPdb PubChem SID 507750383
PubChem CID 171775678
Search Google for chemical match using the InChIKey AAIAGDXMETYTJE-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey AAIAGDXMETYTJE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AAIAGDXMETYTJE-UHFFFAOYSA-N