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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86738
CHEMBL86738
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H16ClN5O2S

Additional synonyms for CHEMBL86738 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Nc2nc3ccc(cc3s2)C(=O)Nc4c(C)cccc4Cl)ncn1
Standard InChI InChI=1S/C20H16ClN5O2S/c1-11-4-3-5-13(21)18(11)26-19(27)12-6 ...
Download InChI
Standard InChI Key XZPAQTIEKMWUQB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86738

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
425.9 425.0713 5.05 5 89.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.76 3.37 3.66 3.66 4 29 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL86738. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XZPAQTIEKMWUQB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86738



BindingDB 50131120
PubChem 44321110
ZINC ZINC000013536633

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