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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2385579
CHEMBL2385579
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18N6O

Additional synonyms for CHEMBL2385579 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN(CCO1)c2ccc(cc2)c3cnc4c(cnn4c3)c5cn[nH]c5
Standard InChI InChI=1S/C19H18N6O/c1-3-17(24-5-7-26-8-6-24)4-2-14(1)16-9-20 ...
Download InChI
Standard InChI Key WCDLCPLAAKUJNY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2385579

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
346.4 346.1542 2.62 3 71.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.23 3.06 .52 .52 4 26 0.62

Structural Alerts

There are no structural alerts for CHEMBL2385579

Compound Cross References

ChemSpider ChemSpider:WCDLCPLAAKUJNY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2385579



BindingDB 50434751
Guide to Pharmacology 8155
MolPort MolPort-044-728-919
PubChem 60182393
ZINC ZINC000096270778

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