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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL209778
CHEMBL209778
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H23N3O3S

Additional synonyms for CHEMBL209778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)Oc1ccc(cc1C#N)c2nnc(s2)c3ccc(CCC(=O)O)cc3C
Standard InChI InChI=1S/C23H23N3O3S/c1-4-15(3)29-20-9-7-17(12-18(20)13-24)2 ...
Download InChI
Standard InChI Key NPEUYVBRKRXYBP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL209778

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
421.5 421.146 5.25 8 96.1 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.52 - 5.32 2.48 3 30 0.53

Structural Alerts

There are no structural alerts for CHEMBL209778

Compound Cross References

ChemSpider ChemSpider:NPEUYVBRKRXYBP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL209778



BindingDB 50186409
IBM Patent System 1B0098C9606F824161310FE04989D857
PubChem 44413039
SureChEMBL SCHEMBL14018876

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