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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1886625
CHEMBL1886625
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N4

Additional synonyms for CHEMBL1886625 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(N=NC(C)(C)C#N)C#N
Standard InChI InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+
Standard InChI Key OZAIFHULBGXAKX-VAWYXSNFSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1886625

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
164.2 164.1062 2.04 2 72.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.66 1.66 0 12 0.59

Structural Alerts

There are 8 structural alerts for CHEMBL1886625. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OZAIFHULBGXAKX-VAWYXSNFSA-N
PubChem SID: 144213494 SID: 26757658

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1886625



ACToR 34241-39-9 39322-24-2 78-67-1
ChemicalBook CB2494212
eMolecules 479166
EPA CompTox Dashboard DTXSID70859108
FDA SRS FZ6PX8U5YB
IBM Patent System 4022DD8AA59E0E2B66C9DCE2A6874E00
Mcule MCULE-4987959927
MolPort MolPort-000-001-101
Nikkaji J1.955K
PubChem: Thomson Pharma 15147067
SureChEMBL SCHEMBL120
ZINC ZINC000018055421

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