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ChEMBL Statistics
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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL593429

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL593429. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.383

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
158.1 158.044 -1.76 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 0.34

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
ChEBI 15676
eMolecules 476195
Human Metabolome Database HMDB00462
KEGG Ligand C01551
LINCS LSM-5190
Mcule MCULE-1008326286
MolPort MolPort-001-779-876
Nikkaji J3.978K
NMRShiftDB 10016341
PubChem 204
PubChem: Thomson Pharma 14747998
Recon alltn
SureChEMBL SCHEMBL3208

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