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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110594
CHEMBL2110594
Compound Name SERGOLEXOLE
ChEMBL Synonyms SERGOLEXOLE MALEATE
Max Phase 0
Trade Names
Molecular Formula C26H36N2O3

Additional synonyms for CHEMBL2110594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1CCC(CC1)OC(=O)[C@@H]2C[C@H]3[C@@H](Cc4cn(C(C)C)c5cccc3c4 ...
Download SMILES
Standard InChI InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28 ...
Download InChI
Standard InChI Key RJBJIKXTJIZONR-FTNAIZGWSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110594

Molecule Features

CHEMBL2110594 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SERGOLEXOLE
The Cochrane Collaboration SERGOLEXOLE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
424.6 424.2726 4.49 5 43.7 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.13 2.5 2.31 2 31 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL2110594. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RJBJIKXTJIZONR-FTNAIZGWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110594



ACToR 108674-86-8
EPA CompTox Dashboard DTXSID10148700
PubChem 60262
ZINC ZINC000003778403

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