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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL593429
CHEMBL593429
Compound Name ALLANTOIN
ChEMBL Synonyms ALLANTOIN
Max Phase 0
Trade Names
Molecular Formula C4H6N4O3

Additional synonyms for CHEMBL593429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)NC1NC(=O)NC1=O
Standard InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10) ...
Download InChI
Standard InChI Key POJWUDADGALRAB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL593429

Molecule Features

CHEMBL593429 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALLANTOIN
The Cochrane Collaboration ALLANTOIN

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
158.1 158.044 -2.18 1 113.32 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.3 - -1.52 -1.62 0 11 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL593429. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:POJWUDADGALRAB-UHFFFAOYSA-N
PubChem SID: 144203946 SID: 144209285 SID: 144213229 SID: 170465460 SID: 26665884 SID: 26748398 SID: 73440
Wikipedia Allantoin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL593429



ACToR 97-59-6 37305-69-4
Brenda 3983 143704
ChEBI 15676
ChemicalBook CB3215461
DrugBank DB11100
DrugCentral 4268
eMolecules 476195
EPA CompTox Dashboard DTXSID3020043
Human Metabolome Database HMDB0000462
KEGG Ligand C01551
LINCS LSM-5190
Mcule MCULE-1008326286
Metabolights MTBLC15676
MolPort MolPort-001-779-876
Nikkaji J3.978K
NMRShiftDB 10016341
PubChem 204
PubChem: Thomson Pharma 14747998
Recon alltn
Rhea 15676
SureChEMBL SCHEMBL3208

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