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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2087361
CHEMBL2087361
Compound Name ICOTINIB
ChEMBL Synonyms BPI-2009H
Max Phase 0
Trade Names
Molecular Formula C22H21N3O4

Additional synonyms for CHEMBL2087361 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1
Standard InChI InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21 ...
Download InChI
Standard InChI Key QQLKULDARVNMAL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2087361

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
391.4 391.1532 3.16 2 74.73 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.32 2.85 2.84 3 29 0.67

Structural Alerts

There are 6 structural alerts for CHEMBL2087361. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQLKULDARVNMAL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2087361



BindingDB 50391089
ChemicalBook CB82616025
DrugBank DB11737
DrugCentral 5209
EPA CompTox Dashboard DTXSID20209952
FDA SRS 9G6U5L461Q
Guide to Pharmacology 7641
IBM Patent System AE6F8F3CF12156181342983992249AA4
MolPort MolPort-035-395-730
Nikkaji J2.618.791E
PharmGKB PA166114460
PubChem 22024915
PubChem: Thomson Pharma 85182161
Selleck icotinib
SureChEMBL SCHEMBL5843603
ZINC ZINC000043207566

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