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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1543114
CHEMBL1543114
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H6N4

Additional synonyms for CHEMBL1543114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2[nH]c3ncnc3nc2c1
Standard InChI InChI=1S/C9H6N4/c1-2-4-7-6(3-1)12-8-9(13-7)11-5-10-8/h1-5H,( ...
Download InChI
Standard InChI Key FCTIZUUFUMDWEH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1543114

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
170.2 170.0592 1.46 0 54.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.76 1.18 1.18 1 13 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL1543114. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCTIZUUFUMDWEH-UHFFFAOYSA-N
PubChem SID: 3714719

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1543114



BindingDB 87646
eMolecules 2932227
IBM Patent System DC16BFB859684C3DE4BC7216EF1C1B9A E981D9624ACDDA630AFE1D23C088EC08 45643875861A6D7FE9D0D08C81B4D020
Mcule MCULE-1856008913
MolPort MolPort-006-671-947
Nikkaji J607.661K
PubChem 5664087
PubChem: Thomson Pharma 14891757
SureChEMBL SCHEMBL2131090

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