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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39071
CHEMBL39071
Compound Name ISOGUVACINE
ChEMBL Synonyms Isoguvacine | Isoguvacine HCl
Max Phase 0
Trade Names
Molecular Formula C6H9NO2

Additional synonyms for CHEMBL39071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1=CCNCC1
Standard InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
Standard InChI Key KRVDMABBKYMBHG-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL39071. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL39071

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
127.1 127.0633 -2.72 1 49.33 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.63 11.51 .67 -1.83 0 9 0.4

Compound Cross References

ChemSpider ChemSpider:KRVDMABBKYMBHG-UHFFFAOYSA-N
PubChem SID: 11111207 SID: 11113420 SID: 26751658 SID: 50104353 SID: 90340567

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39071



ACToR 64603-90-3
BindingDB 50032955
ChEBI 34799
eMolecules 1934248
FDA SRS YTF580771Y
Guide to Pharmacology 4226
IBM Patent System 4E24B29DFA66C5A1F11257E81F445EF6
KEGG Ligand C13694
MolPort MolPort-000-006-397
Nikkaji J668.315K
PubChem 3765 7059534
PubChem: Drugs of the Future 12015356
PubChem: Thomson Pharma 14916033
SureChEMBL SCHEMBL339700
ZINC ZINC03872953

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