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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1396955
CHEMBL1396955
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14N4

Additional synonyms for CHEMBL1396955 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1N)c2ccc(N)c(N)c2
Standard InChI InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6- ...
Download InChI
Standard InChI Key HSTOKWSFWGCZMH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1396955

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
214.3 214.1218 1.68 1 104.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.39 -.31 -.31 2 16 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL1396955. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSTOKWSFWGCZMH-UHFFFAOYSA-N
PubChem SID: 144212487 SID: 29217821

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1396955



ACToR 91-95-2
Brenda 44031
ChEBI 90994
ChemicalBook CB0366173
eMolecules 497843
EPA CompTox Dashboard DTXSID2036827
FDA SRS 2RV4T6KHQI
IBM Patent System 95C44585224580F05B0D842010E8AEC6
Mcule MCULE-1447753966
MolPort MolPort-002-475-034
Nikkaji J3.927F
NMRShiftDB 20206256
PubChem 7071
PubChem: Thomson Pharma 15121278
SureChEMBL SCHEMBL23855
ZINC ZINC000000056615

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