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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49137
CHEMBL49137
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13N5

Additional synonyms for CHEMBL49137 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(NC2=NCCN2)ccc3nccnc13
Standard InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5 ...
Download InChI
Standard InChI Key QZUXRMOPAGPTIY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL49137

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
227.3 227.1171 1.31 1 62.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.39 1.57 .49 2 17 0.77

Structural Alerts

There are no structural alerts for CHEMBL49137

Compound Cross References

ChemSpider ChemSpider:QZUXRMOPAGPTIY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49137



ACToR 91147-45-4
BindingDB 50052880
EPA CompTox Dashboard DTXSID00238427
IBM Patent System 586680500A3328C2BFB58E7C0E84AE23
Nikkaji J775.070F
PubChem 185076
PubChem: Thomson Pharma 14773730 14798086
SureChEMBL SCHEMBL7028091
ZINC ZINC000000014043

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