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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420762
CHEMBL420762
Compound Name MOZAVAPTAN
ChEMBL Synonyms MOZAVAPTAN
Max Phase 0
Trade Names
Molecular Formula C27H29N3O2

Additional synonyms for CHEMBL420762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc14
Standard InChI InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-2 ...
Download InChI
Standard InChI Key WRNXUQJJCIZICJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL420762

Molecule Features

CHEMBL420762 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

ClinicalTrials.gov MOZAVAPTAN
The Cochrane Collaboration MOZAVAPTAN

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 CHEMBL420762. 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.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2868 Vasopressin V1a receptor Rattus norvegicus 1.000
CHEMBL3766 Vasopressin V2 receptor Rattus norvegicus 1.000
CHEMBL1790 Vasopressin V2 receptor Homo sapiens 1.000
CHEMBL1889 Vasopressin V1a receptor Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.855
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.581
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.486
CHEMBL5514 Huntingtin Homo sapiens 0.457
CHEMBL2392 DNA polymerase beta Homo sapiens 0.374
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1790 Vasopressin V2 receptor Homo sapiens 1.000
CHEMBL3766 Vasopressin V2 receptor Rattus norvegicus 1.000
CHEMBL2868 Vasopressin V1a receptor Rattus norvegicus 1.000
CHEMBL1889 Vasopressin V1a receptor Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.869
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.547
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.352
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.349
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
427.5 427.226 4.65 4 52.65 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.04 8.59 3.83 2.79 3 32 0.66

Structural Alerts

There are no structural alerts for CHEMBL420762

Compound Cross References

ChemSpider ChemSpider:WRNXUQJJCIZICJ-UHFFFAOYSA-N
PubChem SID: 170466304
Wikipedia Mozavaptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420762



ACToR 137975-06-5
BindingDB 35714
ChEBI 135694
DrugCentral 4004
EPA CompTox Dashboard DTXSID8057641
Guide to Pharmacology 2197
IBM Patent System F411CFA8980522A7C72FB5AD40548593
MolPort MolPort-019-991-660
Nikkaji J464.170A
PubChem 119369
PubChem: Thomson Pharma 14929794
Selleck mozavaptan
SureChEMBL SCHEMBL1649322

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