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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86592
CHEMBL86592
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22N4OS

Additional synonyms for CHEMBL86592 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccnc(Nc2nc3ccc(cc3s2)C(=O)Nc4c(C)cc(C)cc4C)c1
Standard InChI InChI=1S/C23H22N4OS/c1-13-7-8-24-20(11-13)26-23-25-18-6-5-17 ...
Download InChI
Standard InChI Key UORALWJDAKMZIC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86592

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
402.5 402.1514 5.92 4 66.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.67 3.89 5.38 5.38 4 29 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL86592. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UORALWJDAKMZIC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86592



BindingDB 50131129
Nikkaji J2.018.586D
PubChem 44320885
ZINC ZINC000013536550

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