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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1301189
CHEMBL1301189
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3O3S

Additional synonyms for CHEMBL1301189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CCCN1C(=O)c2ccccc2C1=O)Nc3nccs3
Standard InChI InChI=1S/C15H13N3O3S/c19-12(17-15-16-7-9-22-15)6-3-8-18-13(2 ...
Download InChI
Standard InChI Key RFORQYKMCQHLLL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1301189

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 2.16 5 79.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.48 2.7 2.04 2.04 2 22 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL1301189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RFORQYKMCQHLLL-UHFFFAOYSA-N
PubChem SID: 14734462

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1301189



eMolecules 1089304
Mcule MCULE-6601603669
MolPort MolPort-000-903-240
PubChem 719768
ZINC ZINC000000120488

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