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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1477112
CHEMBL1477112
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H22N2O5S

Additional synonyms for CHEMBL1477112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O
Standard InChI InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12- ...
Download InChI
Standard InChI Key HOCWPKXKMNXINF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1477112

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
378.5 378.1249 1.48 6 95.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 2.8 -.92 1 26 0.73

Structural Alerts

There are 3 structural alerts for CHEMBL1477112. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HOCWPKXKMNXINF-UHFFFAOYSA-N
PubChem SID: 29216367
Wikipedia Propicillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1477112



PubChem 65039
SureChEMBL SCHEMBL1651019

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