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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420826
CHEMBL2420826
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H11Cl2N5O

Additional synonyms for CHEMBL2420826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(Cl)c1C(=O)Nc2ccnc(Nc3cnccn3)c2
Standard InChI InChI=1S/C16H11Cl2N5O/c17-11-2-1-3-12(18)15(11)16(24)22-10-4 ...
Download InChI
Standard InChI Key APYBKHALFMOUFU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420826

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
360.2 359.0341 4.17 4 79.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.44 3.52 3.89 3.89 3 24 0.73

Structural Alerts

There are no structural alerts for CHEMBL2420826

Compound Cross References

ChemSpider ChemSpider:APYBKHALFMOUFU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420826



BindingDB 50439011
IBM Patent System F12DD50856528F7755E7C96E00831090
PubChem 59618123
SureChEMBL SCHEMBL3512698
ZINC ZINC000096282831

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