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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3286830
CHEMBL3286830
Compound Name LORLATINIB
ChEMBL Synonyms PF-06463922 | LORLATINIB
Max Phase 3
Trade Names
Molecular Formula C21H19FN6O2

Additional synonyms for CHEMBL3286830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N
Standard InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)1 ...
Download InChI
Standard InChI Key IIXWYSCJSQVBQM-LLVKDONJSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL3286830

Molecule Features

CHEMBL3286830 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma3ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov LORLATINIB
The Cochrane Collaboration LORLATINIB

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3286830. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4898 Neurotrophic tyrosine kinase receptor type 2 Homo sapiens 1.000
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 1.000
CHEMBL4247 ALK tyrosine kinase receptor Homo sapiens 0.456
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 0.447

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4898 Neurotrophic tyrosine kinase receptor type 2 Homo sapiens 1.000
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 1.000
CHEMBL5627 Leukocyte tyrosine kinase receptor Homo sapiens 0.998
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 0.993
CHEMBL4247 ALK tyrosine kinase receptor Homo sapiens 0.843
CHEMBL5568 Proto-oncogene tyrosine-protein kinase ROS Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406.4 406.1554 2.8 0 110.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.05 .78 .76 3 30 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL3286830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IIXWYSCJSQVBQM-LLVKDONJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3286830



BindingDB 50018830
ChemicalBook CB02716543
DrugBank DB12130
FDA SRS OSP71S83EU
Guide to Pharmacology 7476
MolPort MolPort-035-789-724
Nikkaji J3.339.850F
PDBe 5P8
PubChem 71731823
SureChEMBL SCHEMBL15261807
ZINC ZINC000098208524

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IIXWYSCJSQVBQM-LLVKDONJSA-N spacer
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