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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL602931
CHEMBL602931
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15N3O3S

Additional synonyms for CHEMBL602931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34
Standard InChI InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-1 ...
Download InChI
Standard InChI Key AWUXFIAHZKNRJF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL602931

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
353.4 353.0834 2.93 3 100.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.13 1.18 1.18 3 25 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL602931. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AWUXFIAHZKNRJF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL602931



BindingDB 50309182
PDBe WTI
PubChem 44520784
PubChem: Thomson Pharma 99207863
ZINC ZINC000045386294

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