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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1492000
CHEMBL1492000
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12N4S

Additional synonyms for CHEMBL1492000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S=C(NNc1ccccc1)N=Nc2ccccc2
Standard InChI InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5 ...
Download InChI
Standard InChI Key UOFGSWVZMUXXIY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1492000

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
256.3 256.0783 3.67 3 48.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.31 1.4 3.48 1.73 2 18 0.5

Structural Alerts

There are 16 structural alerts for CHEMBL1492000. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UOFGSWVZMUXXIY-UHFFFAOYSA-N
PubChem SID: 855709

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1492000



Brenda 20248 44063
ChemicalBook CB5753569
EPA CompTox Dashboard DTXSID0058770
IBM Patent System 8D1A99D8802AA22AC2CB655448556D26
Mcule MCULE-3375637890
MolPort MolPort-009-756-444
PubChem 657262
SureChEMBL SCHEMBL10028276
ZINC ZINC000242687672

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