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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1338900
CHEMBL1338900
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12N4O2

Additional synonyms for CHEMBL1338900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=O)N=NC(=O)N(C)C
Standard InChI InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3
Standard InChI Key VLSDXINSOMDCBK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1338900

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
172.2 172.096 0.8 0 65.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.78 -.78 0 12 0.51

Structural Alerts

There are 6 structural alerts for CHEMBL1338900. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VLSDXINSOMDCBK-UHFFFAOYSA-N
PubChem SID: 56463511

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1338900



ACToR 10465-78-8
Brenda 2482
ChEBI 48958
EPA CompTox Dashboard DTXSID6040456
IBM Patent System F868668EE947AA2143929CCB3EBFC75C
MolPort MolPort-028-748-549
PubChem 4278
ZINC ZINC000253921216

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