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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300479
CHEMBL1300479
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H17N3O3S

Additional synonyms for CHEMBL1300479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=CC(=O)N=C1SCC(=O)NC(C)(C)C)O
Standard InChI InChI=1S/C11H17N3O3S/c1-11(2,3)13-8(16)6-18-10-12-7(15)5-9(1 ...
Download InChI
Standard InChI Key BAVQOGSYTRLPHA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300479

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
271.3 271.0991 0.49 3 84.22 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - .27 -2.06 1 18 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL1300479. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BAVQOGSYTRLPHA-UHFFFAOYSA-N
PubChem SID: 857750

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300479



PubChem 659106

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