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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL225671
CHEMBL225671
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18ClN5O

Additional synonyms for CHEMBL225671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc(C#Cc2ccc(nc2)N3CCOCC3)c1c4ccc(Cl)cc4
Standard InChI InChI=1S/C21H18ClN5O/c22-17-5-3-16(4-6-17)20-18(25-14-26-21( ...
Download InChI
Standard InChI Key OWEXMEXQPHQESZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL225671

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
391.9 391.12 3.01 2 77.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.5 4.51 4.51 3 28 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL225671. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OWEXMEXQPHQESZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL225671



BindingDB 50201823
PubChem 44423524
ZINC ZINC000028646572

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