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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL557682
CHEMBL557682
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21N7OS

Additional synonyms for CHEMBL557682 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(n2)c4cccnc4)cc1
Standard InChI InChI=1S/C22H21N7OS/c1-3-21(30)24-16-6-8-17(9-7-16)31-22-25- ...
Download InChI
Standard InChI Key GBXVVXZXFOFHSU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL557682

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
431.5 431.1528 4.81 7 108.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.98 3.01 2.68 2.68 4 31 0.36

Structural Alerts

There are no structural alerts for CHEMBL557682

Compound Cross References

ChemSpider ChemSpider:GBXVVXZXFOFHSU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL557682



BindingDB 50293697
PubChem 45272990
ZINC ZINC000042989648

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