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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090577
CHEMBL1090577
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H8ClN5OS2

Additional synonyms for CHEMBL1090577 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5
Standard InChI InChI=1S/C16H8ClN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)2 ...
Download InChI
Standard InChI Key PJHIANAJWSDAOF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090577

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
385.9 384.9859 4.77 2 61.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.69 4.69 5 25 0.41

Structural Alerts

There are 3 structural alerts for CHEMBL1090577. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJHIANAJWSDAOF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090577



BindingDB 50315544
PubChem 46885952
PubChem: Thomson Pharma 111327629
ZINC ZINC000049072969

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