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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1161506
CHEMBL1161506
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8N2O5

Additional synonyms for CHEMBL1161506 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)NC(CC(=O)O)C(=O)O
Standard InChI InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9 ...
Download InChI
Standard InChI Key HLKXYZVTANABHZ-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL1161506. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1161506

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
176.1 176.0433 -1.49 4 129.72 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.65 - -.66 -5.4 0 12 0.41

Compound Cross References

ChemSpider ChemSpider:HLKXYZVTANABHZ-UHFFFAOYSA-N
PubChem SID: 78967
Wikipedia Carbamoyl_aspartic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1161506



ChEBI 64850
eMolecules 533124
IBM Patent System E7DE69B4202CF1A68C8929AC415CFDB2
IBM Patents US6800464 US6395724 US7427639 US7456203 US20050261318 EP1033405A2 US6576793 US6362371 US6479498 US20040110229 US20030143244 US20070264716 US6420560 US20070134729 EP0628637A1 US20040242561 EP1887081A2 US20090311680 US6683115 US20030176670 EP1994150A1 US20050209275 EP1927654A1 US6288234 US6541669 US6593497 US20050261338 US7411013 US20090306134 US6355805 US20080269344 EP1373522B1 US20040235870 US4442303 US6355810 US7105701 WO2008068635A2 US7173039 US20030060663 US6380356 EP1373522A2 US7037912 US6750241 US20070196859 US6919482 US6713651 WO2007099451A1 US4146730 US6897305 US7179794 US6916961 EP1586645A2 WO2003006648A2 EP1059354A2 US6566509 US20060074154 US20040186080 US6693202 US6420354 EP2097511A2 US20070179179 EP1854878A1 US7101909 WO2010068239A1 US20090111737 EP2097511B1 EP0628637B1 US20090186358 US20060183918 US6753363 US7217738 US20070154948 US7211695
Mcule MCULE-1014975815
MolPort MolPort-001-788-403
PubChem 279
PubChem: Thomson Pharma 15195089
SureChEMBL SCHEMBL163119

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