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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310041
CHEMBL3310041
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H11N7S

Additional synonyms for CHEMBL3310041 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1nc2n(n1)c3ccccc3c4nnc(c5ccncc5)n24
Standard InChI InChI=1S/C16H11N7S/c1-24-15-18-16-22-13(10-6-8-17-9-7-10)19- ...
Download InChI
Standard InChI Key LTOWMELVELASTM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310041

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
333.4 333.0797 2.71 2 73.27 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.53 2.93 2.93 5 24 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL3310041. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LTOWMELVELASTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310041



PubChem 56946023
PubChem: Thomson Pharma 135648403
ZINC ZINC000200312479

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