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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1270324
CHEMBL1270324
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17N5O

Additional synonyms for CHEMBL1270324 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1cc([nH]c1c2ccccc2)c3ccnc(Nc4ccccc4)n3
Standard InChI InChI=1S/C21H17N5O/c22-20(27)16-13-18(25-19(16)14-7-3-1-4-8- ...
Download InChI
Standard InChI Key ULBMJFDNOMWCTI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1270324

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
355.4 355.1433 3.98 5 96.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.77 3.32 2.95 2.95 4 27 0.5

Structural Alerts

There are no structural alerts for CHEMBL1270324

Compound Cross References

ChemSpider ChemSpider:ULBMJFDNOMWCTI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1270324



BindingDB 50329463
IBM Patent System B3E05E875DD957BCB3AC0B5E702AD13E
PubChem 49788704
PubChem: Thomson Pharma 103063760
SureChEMBL SCHEMBL4189898
ZINC ZINC000064526969

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