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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL595449
CHEMBL595449
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H26N4O

Additional synonyms for CHEMBL595449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1nc(c2ccc(cc2)C(C)(C)C)n(n1)c3cccc(O)c3
Standard InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14 ...
Download InChI
Standard InChI Key ILPANLYEJQKXKY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL595449

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
350.5 350.2107 4 4 54.18 NEUTRAL


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
8.96 7.18 4.92 4.81 3 26 0.77

Structural Alerts

There are no structural alerts for CHEMBL595449

Compound Cross References

ChemSpider ChemSpider:ILPANLYEJQKXKY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL595449



BindingDB 50304075
IBM Patent System 99C7049B49B484F9F11345AC811361C4
PubChem 11957735
PubChem: Thomson Pharma 17405850
SureChEMBL SCHEMBL4096338
ZINC ZINC000045350099

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