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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464859
CHEMBL464859
Compound Name NECA
ChEMBL Synonyms NECA | 5'-N-Ethylcarboxamidoadenosine
Max Phase 0
Trade Names
Molecular Formula C12H16N6O4

Additional synonyms for CHEMBL464859 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Standard InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-1 ...
Download InChI
Standard InChI Key JADDQZYHOWSFJD-FLNNQWSLSA-N

Sources

  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL464859

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
308.3 308.1233 -1.84 3 148.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.93 3.82 .43 .43 2 22 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL464859. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JADDQZYHOWSFJD-FLNNQWSLSA-N
PubChem SID: 11532956 SID: 26752232 SID: 56463209 SID: 90341085

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464859



BindingDB 21220
Brenda 194865
ChEBI 73284
eMolecules 29547640
Guide to Pharmacology 425 377
MolPort MolPort-023-276-191
Nikkaji J260.378K
PDBe NEC
PubChem 448222
PubChem: Drugs of the Future 12012601
PubChem: Thomson Pharma 14849888
SureChEMBL SCHEMBL16585523
ZINC ZINC000003995401

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