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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL548395
CHEMBL548395
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19N3OS

Additional synonyms for CHEMBL548395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(C)cc(C=C2SC(=Nc3ccccc3)NC2=O)c1C
Standard InChI InChI=1S/C18H19N3OS/c1-4-21-12(2)10-14(13(21)3)11-16-17(22)2 ...
Download InChI
Standard InChI Key ZPQHJGQIEUHJLQ-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL548395. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL548395

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
325.4 325.1249 3.72 3 71.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.44 - 3.67 3.64 2 23 0.87

Compound Cross References

ChemSpider ChemSpider:ZPQHJGQIEUHJLQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL548395



eMolecules 26582857
Mcule MCULE-3878903410
PubChem 5149407

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