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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1489125
CHEMBL1489125
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13N7O2S

Additional synonyms for CHEMBL1489125 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)NC(=O)c2c1nc(Sc3nncn3C)n2CC=C
Standard InChI InChI=1S/C12H13N7O2S/c1-4-5-19-7-8(18(3)10(21)15-9(7)20)14-1 ...
Download InChI
Standard InChI Key PIRJENZDPZKHDK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1489125

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
319.4 319.0851 -0.11 4 103.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.16 .84 1.91 1.91 3 22 0.67

Structural Alerts

There are 3 structural alerts for CHEMBL1489125. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PIRJENZDPZKHDK-UHFFFAOYSA-N
PubChem SID: 850308

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489125



eMolecules 1507937 30343201
Mcule MCULE-6827659730
MolPort MolPort-002-013-259 MolPort-000-756-809
PubChem 652823
ZINC ZINC000000537621

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