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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1578601
CHEMBL1578601
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N3OS

Additional synonyms for CHEMBL1578601 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1SC2=NCN(CN2C1=O)c3ccccc3
Standard InChI InChI=1S/C13H15N3OS/c1-2-11-12(17)16-9-15(8-14-13(16)18-11)1 ...
Download InChI
Standard InChI Key XRSBEBNTTLQZSP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1578601

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
261.3 261.0936 3.11 2 61.21 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.24 2.58 2.58 1 18 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL1578601. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XRSBEBNTTLQZSP-UHFFFAOYSA-N
PubChem SID: 4245517

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1578601



Mcule MCULE-5493797733
PubChem 3239981

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