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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL420762

Alternate Forms of Compound in ChEMBL


CHEMBL420762

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
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 0.856
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.596
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.471
CHEMBL5514 Huntingtin Homo sapiens 0.430
CHEMBL2392 DNA polymerase beta Homo sapiens 0.340



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 0.874
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.368
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.325

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

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
BindinDB 35714
Guide to Pharmacology 2197
IBM Patent System F411CFA8980522A7C72FB5AD40548593
IBM Patents US7749993 WO2010024870A1 WO2005023182A2 US20090048219 EP2203172A2 EP1846380A1 US20030103983 WO2007075541A2 US5827862 US20050209288 EP1855688A2 EP1915157A2 US20100226943 US7282519 EP1945030A2 US20080293702 US20090118294 EP2010169A2 EP1718286A2 US7008920 US20070010571 US20040161407 US20090306027 US20090054381 US20050245506 WO1994001113A1 US20100249104 US20060014829 EP1253945A2 US20090306081 US20050095290 US20020128208 EP1746882A2 US20090053328 EP2146721A2 WO2007016136A2 US20050187262 US20100240622 EP1861093A2 EP2000142A1 EP1668008A2 US20090005722 US20080255101 US20090118293 US20080293724 EP1828155A2 US7192951 US20070037821 EP1883614A2 WO2006127591A2 US20070191377 US20090012057 EP1778267A2 WO2010002033A2 US20090018091 EP1596868B1 EP1877374A1 US6225306 US5985869 US20080293678 WO2005060603A2 WO2006099416A1 EP1971340A2 EP1865770A2 EP1858525A2 WO2006099058A2 WO2005070462A2 WO2005018561A2 US20020128259 US20060189603 WO1991005549A1 EP1596868A1 EP1028725B1 WO2007075542A2 US6740648 EP1692107A2 WO2007061529A1 US20050059655 US20080287407 WO2007041680A2 EP2007705A1 EP1943361A2 US20060014828 US20090192128 WO2007041681A2 WO2006102071A1 EP1673384A2 US20070238740 US7595313 EP1253945B1 WO2005070006A2 WO2006041855A2 US20050187210 WO2004073716A1 US7531499 WO2006078995A1 WO2006093864A1 US20030008860 EP1984010A2 WO2006110601A2
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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