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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL308570
CHEMBL308570
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13N3O2

Additional synonyms for CHEMBL308570 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(Nc2ncc[nH]2)ccc3OCCOc13
Standard InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17 ...
Download InChI
Standard InChI Key NDFYRGCPDAFQDG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL308570

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
231.3 231.1008 2.23 2 59.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.72 1.31 .98 2 17 0.83

Structural Alerts

There are no structural alerts for CHEMBL308570

Compound Cross References

ChemSpider ChemSpider:NDFYRGCPDAFQDG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL308570



BindingDB 50055832
IBM Patent System 35D08BA0419FAA2E00D31FC1AD9BB10F
MolPort MolPort-046-417-581
Nikkaji J805.161E
PubChem 10176999
PubChem: Thomson Pharma 15172396
SureChEMBL SCHEMBL7808630
ZINC ZINC000000020286

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