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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1903453
CHEMBL1903453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18ClNO2S

Additional synonyms for CHEMBL1903453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
Standard InChI InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2) ...
Download InChI
Standard InChI Key JLYFCTQDENRSOL-VIFPVBQESA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1903453

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
275.8 275.0747 2.97 5 29.54 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.16 2.15 2.15 1 17 0.77

Structural Alerts

There are 12 structural alerts for CHEMBL1903453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLYFCTQDENRSOL-VIFPVBQESA-N
PubChem SID: 26757197

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1903453



ACToR 163515-14-8
ChEBI 83640
eMolecules 31216827
EPA CompTox Dashboard DTXSID2034542
FDA SRS 9H95J2H62E
IBM Patent System 6427DA25AD193A44AAF815C3E50D969F
Nikkaji J2.240.184J
PubChem 13633097
PubChem: Thomson Pharma 56465270
SureChEMBL SCHEMBL18223
ZINC ZINC000006072113

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