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Serlopitant

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
Serlopitant
DrugBank Accession Number
DB12973
Background

Serlopitant has been investigated for the treatment of Prurigo Nodularis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 555.537
Monoisotopic: 555.200826287
Chemical Formula
C29H28F7NO2
Synonyms
  • Serlopitant
External IDs
  • MK-0594
  • VPD-737
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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
ASubstance-P 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Benzylethers / Isoindoles / Isoindolines / Aralkylamines / Fluorobenzenes / Aryl fluorides / Pyrrolidines / Vinylogous amides / Trialkylamines / Cyclic ketones
show 7 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylether / Carbonyl group
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
277V92K32B
CAS number
860642-69-9
InChI Key
FLNYCRJBCNNHRH-OIYLJQICSA-N
InChI
InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
IUPAC Name
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one
SMILES
C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1C1=CC=C(F)C=C1)C1=CC(=O)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

References

General References
Not Available
PubChem Compound
23653789
PubChem Substance
347829113
ChemSpider
24686685
BindingDB
50277511
ChEMBL
CHEMBL447955
Wikipedia
Serlopitant

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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3CompletedTreatmentPrurigo Nodularis / Pruritus2somestatusstop reasonjust information to hide
3TerminatedTreatmentAtopic Dermatitis / Prurigo Nodularis / Pruritus / Psoriasis1somestatusstop reasonjust information to hide
2CompletedTreatmentAtopic Dermatitis / Pruritus1somestatusstop reasonjust information to hide
2CompletedTreatmentEpidermolysis Bullosa (EB)1somestatusstop reasonjust information to hide
2CompletedTreatmentEpidermolysis Bullosa (EB) / Pruritus1somestatusstop reasonjust information to hide

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 Solubility0.00496 mg/mLALOGPS
logP5.29ALOGPS
logP6.75Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)17.12Chemaxon
pKa (Strongest Basic)2.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.54 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity134.58 m3·mol-1Chemaxon
Polarizability51.54 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-0a4i-0081090000-955752a9bfb489b65a0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w30-0010090000-0f6bb7a1ce8747a0af88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-1020090000-43afedb4bb9dce05da8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052k-0090070000-2f00559d70f6460d3399
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0wp3-2080390000-3ee50bd226e673d1dce9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0393030000-09c7bf1171f65fa608f0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.19942
predicted
DeepCCS 1.0 (2019)
[M+H]+218.1057
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.95174
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Substance-P receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is: substance P > substance K > neuromedin-K
Specific Function
Substance p receptor activity
Gene Name
TACR1
Uniprot ID
P25103
Uniprot Name
Substance-P receptor
Molecular Weight
46250.5 Da
References
  1. 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 October 21, 2016 01:44 / Updated at August 27, 2024 19:16