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Saredutant

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

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Identification

Generic Name
Saredutant
DrugBank Accession Number
DB06660
Background

Saredutant (SR 48968) is a neurokinin-2 antagonist drug being developed as an antidepressant and anxiolytic by Sanofi-Aventis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 552.54
Monoisotopic: 551.2106328
Chemical Formula
C31H35Cl2N3O2
Synonyms
  • Saredutant
External IDs
  • SR 48968
  • SR48968
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Pharmacology

Indication

Investigated for use/treatment in depression and anxiety disorders.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

Saredutant works by blocking the effects of Neurokinin A at the NK-2 receptor.

TargetActionsOrganism
ASubstance-K 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.
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when Saredutant is combined with 1,2-Benzodiazepine.
AcenocoumarolThe risk or severity of adverse effects can be increased when Saredutant is combined with Acenocoumarol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Saredutant.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Saredutant.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Saredutant.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Saredutant succinate6FE8PG636R176381-98-9Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Benzamides / Dichlorobenzenes / Benzoyl derivatives / Aralkylamines / Aryl chlorides / Tertiary carboxylic acid amides / Acetamides / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives
show 6 more
Substituents
1,2-dichlorobenzene / Acetamide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
720U2QK8I5
CAS number
142001-63-6
InChI Key
PGKXDIMONUAMFR-AREMUKBSSA-N
InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
IUPAC Name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
SMILES
CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)C1=CC=CC=C1)C1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
94726
BindingDB
50071484
ChEMBL
CHEMBL308148
ZINC
ZINC000003927605
Wikipedia
Saredutant

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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3CompletedTreatmentAnxiety1somestatusstop reasonjust information to hide
3CompletedTreatmentDepressive Disorder8somestatusstop reasonjust information to hide
3CompletedTreatmentGeneralized Anxiety2somestatusstop reasonjust information to hide
3CompletedTreatmentMajor Depressive Disorder (MDD)2somestatusstop reasonjust information to hide

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000115 mg/mLALOGPS
logP5.81ALOGPS
logP5.25Chemaxon
logS-6.7ALOGPS
pKa (Strongest Acidic)13.69Chemaxon
pKa (Strongest Basic)9.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.65 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity155.96 m3·mol-1Chemaxon
Polarizability58.3 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/MSsplash10-0zfu-0001690000-7c5cd11411fd79c0b23f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000230000-0405bc72dbb965942247
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-4409650000-232ae485a6a6b4fc6592
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-2002690000-c8f6400241518e66ace0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-1309130000-a8f4dbddd9155c28b4ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00p0-7907220000-1f4e761ed46070da2681
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.19353
predicted
DeepCCS 1.0 (2019)
[M+H]+220.58908
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.50171
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Substance-K receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
This is a receptor for the tachykinin neuropeptide substance K (neurokinin A). It is associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is: substance K > neuromedin-K > substance P
Specific Function
substance K receptor activity
Gene Name
TACR2
Uniprot ID
P21452
Uniprot Name
Substance-K receptor
Molecular Weight
44441.705 Da
References
  1. Ahlstedt I, Engberg S, Smith J, Perrey C, Moody A, Morten J, Lagerstrom-Fermer M, Drmota T, von Mentzer B, Pahlman I, Lindstrom E: Occurrence and pharmacological characterization of four human tachykinin NK2 receptor variants. Biochem Pharmacol. 2008 Aug 15;76(4):476-81. doi: 10.1016/j.bcp.2008.06.003. Epub 2008 Jun 13. [Article]
  2. Van Schoor J, Joos GF, Chasson BL, Brouard RJ, Pauwels RA: The effect of the NK2 tachykinin receptor antagonist SR 48968 (saredutant) on neurokinin A-induced bronchoconstriction in asthmatics. Eur Respir J. 1998 Jul;12(1):17-23. [Article]
  3. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at March 19, 2008 16:46 / Updated at August 26, 2024 19:22