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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452715
CHEMBL452715
Compound Name ALANOSINE
ChEMBL Synonyms ALANOSINE
Max Phase 2
Trade Names
Molecular Formula C3H7N3O4

Additional synonyms for CHEMBL452715 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CN(O)N=O)C(=O)O
Standard InChI InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8) ...
Download InChI
Standard InChI Key MLFKVJCWGUZWNV-REOHCLBHSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL452715

Molecule Features

CHEMBL452715 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GliomaD005910EFO:0000326central nervous system cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov ALANOSINE
The Cochrane Collaboration ALANOSINE

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
149.1 149.0437 -1.23 4 116.22 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.01 8.98 -.91 -3.9 0 10 0.34

Structural Alerts

There are 15 structural alerts for CHEMBL452715. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLFKVJCWGUZWNV-REOHCLBHSA-N
Wikipedia Alanosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452715



ACToR 5854-95-5 5854-93-3 16931-24-1
DrugBank DB05540
eMolecules 10177329
FDA SRS 2CNI71214Y
IBM Patent System D6AB3879E73BBB95FBB7CFE4C1274E75
MolPort MolPort-006-170-104
Nikkaji J9.062J
PDBe AL0
PubChem 90657278 22128
PubChem: Thomson Pharma 14772267 15170870
SureChEMBL SCHEMBL17445
ZINC ZINC000004214744

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