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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL143801
CHEMBL143801
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2OS

Additional synonyms for CHEMBL143801 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2cccs2)C3=NCCN3
Standard InChI InChI=1S/C14H14N2OS/c1-2-5-12(17-10-14-15-7-8-16-14)11(4-1)1 ...
Download InChI
Standard InChI Key NDNJRVYHFSNFBJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL143801

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
258.4 258.0827 2.8 4 33.62 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.79 3.19 1.34 2 18 0.91

Structural Alerts

There are no structural alerts for CHEMBL143801

Compound Cross References

ChemSpider ChemSpider:NDNJRVYHFSNFBJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL143801



BindingDB 50000216
Nikkaji J1.693.296E
PubChem 44362208
ZINC ZINC000013437825

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