ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300454
CHEMBL1300454
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3O3S

Additional synonyms for CHEMBL1300454 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1c(C)nc(O)nc1SCc2ccc(cc2)C#N
Standard InChI InChI=1S/C15H13N3O3S/c1-9-12(14(19)21-2)13(18-15(20)17-9)22- ...
Download InChI
Standard InChI Key FMTOAQZSNSXYPY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300454

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
315.4 315.0678 2.44 4 96.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.97 1.3 -.23 2 22 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL1300454. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMTOAQZSNSXYPY-UHFFFAOYSA-N
PubChem SID: 24833138

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300454



eMolecules 36722091
Mcule MCULE-8382141766
MolPort MolPort-005-330-523
PubChem 2537692
ZINC ZINC000013637929

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