ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231106
CHEMBL1231106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H6N6

Additional synonyms for CHEMBL1231106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(N)nc(N)n1
Standard InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
Standard InChI Key JDSHMPZPIAZGSV-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1231106

Metabolites for CHEMBL1231106

Open in full screen

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
126.1 126.0654 -1.38 0 116.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.39 -1.37 -1.38 1 9 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL1231106. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDSHMPZPIAZGSV-UHFFFAOYSA-N
PubChem SID: 144207701 SID: 26757431

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231106



ACToR 108-78-1 5432-64-4
Brenda 57256
ChEBI 27915
ChemicalBook CB6324023
eMolecules 490980
EPA CompTox Dashboard DTXSID6020802
FDA SRS N3GP2YSD88
Human Metabolome Database HMDB0041922
IBM Patent System 929228FF7B5860C177CAEFD0309FE241
KEGG Ligand C08737
Mcule MCULE-1467355510
Metabolights MTBLC27915
MolPort MolPort-001-792-089
Nikkaji J2.428G
PDBe AX2
PubChem 7955
PubChem: Thomson Pharma 15218934
SureChEMBL SCHEMBL25853
ZINC ZINC000000897751

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