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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3330735
CHEMBL3330735
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14ClN3S

Additional synonyms for CHEMBL3330735 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1
Standard InChI InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(1 ...
Download InChI
Standard InChI Key PGWTYMLATMNCCZ-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3330735

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
256.4 256.0903 3.38 1 42.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.89 - - 3 18 0.41

Structural Alerts

There are 7 structural alerts for CHEMBL3330735. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGWTYMLATMNCCZ-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3330735



BindingDB 50055937
ChEBI 87637
eMolecules 6884109
EPA CompTox Dashboard DTXSID2040157
FDA SRS M731V243EF
Mcule MCULE-5213409096
PubChem: Thomson Pharma 49707577
SureChEMBL SCHEMBL137066

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