NAV

Pecavaptan

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Pecavaptan
DrugBank Accession Number
DB16279
Background

Pecavaptan is under investigation in clinical trial NCT03901729 (A Trial to Study BAY1753011 in Patients With Congestive Heart Failure).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 543.33
Monoisotopic: 542.0847784
Chemical Formula
C22H19Cl2F3N6O3
Synonyms
  • Pecavaptan
External IDs
  • BAY 1753011
  • BAY-1753011
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UVasopressin V1a receptor
antagonist
Humans
UVasopressin V2 receptor
antagonist
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
44Q500OSL4
CAS number
1914998-56-3
InChI Key
AZXOTZCWQDJCLY-SJCJKPOMSA-N
InChI
InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1
IUPAC Name
3-(4-chlorophenyl)-1-{[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]methyl}-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
C[C@H](O)C1=NC(CN2N=C(N(C[C@H](O)C(F)(F)F)C2=O)C2=CC=C(Cl)C=C2)=NN1C1=CC(Cl)=CC=C1

References

General References
Not Available
ChemSpider
81367663

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHeart Failure1
1CompletedBasic ScienceCongestive Heart Failure (CHF) / Impaired Renal Function1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00588 mg/mLALOGPS
logP4ALOGPS
logP5.26Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)11.01Chemaxon
pKa (Strongest Basic)0.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area107.08 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity126.95 m3·mol-1Chemaxon
Polarizability49.5 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000090000-5fd6403e880c269f985f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1011590000-fe7da9a21b7dbf89f55c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0012090000-d00aacce744192cf90c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9313660000-4c0e941e7227d333a43c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0076-0169720000-0566d22925b5d1511724
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-6192100000-870cbb705de36888c5fc
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Vasopressin V1a receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Antagonist
General Function
Vasopressin receptor activity
Specific Function
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl-inositol-calcium second messenger system. Has been involved in social behavi...
Gene Name
AVPR1A
Uniprot ID
P37288
Uniprot Name
Vasopressin V1a receptor
Molecular Weight
46799.105 Da
References
  1. Mondritzki T, Mai TA, Vogel J, Pook E, Wasnaire P, Schmeck C, Huser J, Dinh W, Truebel H, Kolkhof P: Cardiac output improvement by pecavaptan: a novel dual-acting vasopressin V1a/V2 receptor antagonist in experimental heart failure. Eur J Heart Fail. 2021 May;23(5):743-750. doi: 10.1002/ejhf.2001. Epub 2020 Oct 9. [Article]
Details2. Vasopressin V2 receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Antagonist
General Function
Vasopressin receptor activity
Specific Function
Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate adenylate cyclase. Involved in renal water reabsorption.
Gene Name
AVPR2
Uniprot ID
P30518
Uniprot Name
Vasopressin V2 receptor
Molecular Weight
40278.57 Da
References
  1. Mondritzki T, Mai TA, Vogel J, Pook E, Wasnaire P, Schmeck C, Huser J, Dinh W, Truebel H, Kolkhof P: Cardiac output improvement by pecavaptan: a novel dual-acting vasopressin V1a/V2 receptor antagonist in experimental heart failure. Eur J Heart Fail. 2021 May;23(5):743-750. doi: 10.1002/ejhf.2001. Epub 2020 Oct 9. [Article]

Drug created at December 15, 2020 18:17 / Updated at May 03, 2022 16:47