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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1307401
CHEMBL1307401
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO2S

Additional synonyms for CHEMBL1307401 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1\C(=C/C(=O)CC)\Sc2ccc(OC)cc12
Standard InChI InChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7- ...
Download InChI
Standard InChI Key OZFSIKFTRRUDES-RIYZIHGNSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1307401

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
263.4 263.098 3.45 4 29.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.64 3.64 1 18 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL1307401. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OZFSIKFTRRUDES-RIYZIHGNSA-N
PubChem SID: 14737834

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1307401



eMolecules 6135105
MolPort MolPort-003-700-798
PubChem 759439
ZINC ZINC000100478035

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