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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277961
CHEMBL277961
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12NO5P

Additional synonyms for CHEMBL277961 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1(CCc2cc(ccc12)P(=O)(O)O)C(=O)O
Standard InChI InChI=1S/C10H12NO5P/c11-10(9(12)13)4-3-6-5-7(17(14,15)16)1-2 ...
Download InChI
Standard InChI Key ZNQZXIHSJUDIKL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL277961

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
257.2 257.0453 -2.27 2 130.66 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.34 10.19 -1.03 -4.81 1 17 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL277961. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZNQZXIHSJUDIKL-UHFFFAOYSA-N
PubChem SID: 26752058
Wikipedia APICA_(drug)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277961



BindingDB 50089893
eMolecules 1934172
IBM Patent System 85DB494264391934725449E950620EFF
MolPort MolPort-003-983-516
PubChem 4694355
PubChem: Thomson Pharma 15392272
SureChEMBL SCHEMBL2799885

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