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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112630
CHEMBL112630
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H25NO4S

Additional synonyms for CHEMBL112630 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)Sc1ccccc1C(=O)N(CC(=O)O)C2CCCC2
Standard InChI InChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17 ...
Download InChI
Standard InChI Key CJQXQBCAPHJCBZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112630

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
363.5 363.1504 3.82 5 74.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - 3.88 .45 1 25 0.81

Structural Alerts

There are 6 structural alerts for CHEMBL112630. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CJQXQBCAPHJCBZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112630



BindingDB 50020826
PubChem 44340813
ZINC ZINC000026990994

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