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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145910
CHEMBL145910
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H18F2N4O

Additional synonyms for CHEMBL145910 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2CCN(Cc3ccccc3)Cc2c4nc(cn14)c5cc(F)ccc5F
Standard InChI InChI=1S/C22H18F2N4O/c23-15-6-7-18(24)16(10-15)20-13-28-21(2 ...
Download InChI
Standard InChI Key IJEIUAOJSNXXSC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145910

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
392.4 392.1449 3.94 3 53.66 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.03 3.32 .81 4 29 0.57

Structural Alerts

There are no structural alerts for CHEMBL145910

Compound Cross References

ChemSpider ChemSpider:IJEIUAOJSNXXSC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145910



BindingDB 50120790
IBM Patent System 2F7A08D3A6742AB0011FD7B0CE32AC76
PubChem 10905261
PubChem: Thomson Pharma 15953958
SureChEMBL SCHEMBL9001300
ZINC ZINC000013492022

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