Ralinepag

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

Identification

Generic Name
Ralinepag
DrugBank Accession Number
DB12462
Background

Ralinepag has been used in trials studying the treatment of Pulmonary Arterial Hypertension.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 431.91
Monoisotopic: 431.1499506
Chemical Formula
C23H26ClNO5
Synonyms
  • 2-{[(1r,4r)-4-(((4-chlorophenyl)(phenyl)carbamoyloxy)methyl)cyclohexy]methoxy} acetic acid
  • Ralinepag
External IDs
  • APD 811
  • APD-811
  • APD811

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylcarbamic acid esters
Direct Parent
Phenylcarbamic acid esters
Alternative Parents
Chlorobenzenes / Aryl chlorides / Carbamate esters / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbamic acid ester / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Dialkyl ether / Ether
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
CQY12ZJN6E
CAS number
1187856-49-0
InChI Key
NPDKXVKJRHPDQT-IYARVYRRSA-N
InChI
InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-
IUPAC Name
2-{[(1r,4r)-4-({[(4-chlorophenyl)(phenyl)carbamoyl]oxy}methyl)cyclohexyl]methoxy}acetic acid
SMILES
OC(=O)COC[C@H]1CC[C@H](COC(=O)N(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC1

References

General References
Not Available
PubChem Compound
44219292
PubChem Substance
347828701
ChemSpider
32056949
BindingDB
50235385
ChEMBL
CHEMBL3301604

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
3Enrolling by InvitationTreatmentCardiovascular Disease (CVD) / Connective Tissue Disorders / Familial Primary Pulmonary Hypertension / Hypertension / Lung Disorder / Pulmonary Arterial Hypertension (PAH) / Pulmonary Hypertension (PH) / Respiratory Tract Diseases / Vascular Diseases1somestatusstop reasonjust information to hide
3RecruitingTreatmentCardiovascular Disease (CVD) / Connective Tissue Disorders / Familial Primary Pulmonary Hypertension / Hypertension / Lung Disorder / Pulmonary Arterial Hypertension (PAH) / Pulmonary Hypertension (PH) / Respiratory Tract Diseases / Vascular Diseases1somestatusstop reasonjust information to hide
3TerminatedTreatmentCardiovascular Disease (CVD) / Connective Tissue Disorders / Familial Primary Pulmonary Hypertension / Hypertension / Lung Disorder / Pulmonary Arterial Hypertension (PAH) / Pulmonary Hypertension (PH) / Respiratory Tract Diseases / Vascular Diseases1somestatusstop reasonjust information to hide
2CompletedTreatmentPulmonary Arterial Hypertension (PAH)2somestatusstop reasonjust information to hide
1CompletedTreatmentHealthy Volunteers (HV) / Pharmacokinetic Study1somestatusstop 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 Solubility0.00165 mg/mLALOGPS
logP4.74ALOGPS
logP5.12Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.1Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.07 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity113.22 m3·mol-1Chemaxon
Polarizability45.24 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-06si-0304900000-bfbb7d521b07666c6280
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9030100000-951fe361901629f58860
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0439300000-ba62f239b81b9174521e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ugi-8291000000-bc5fa3d1a11ff4fc35bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4490100000-f615c977f444a701e26f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-4984200000-b16576a8dcb8f1ba4312
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.02917
predicted
DeepCCS 1.0 (2019)
[M+H]+195.42473
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.36339
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:29 / Updated at September 12, 2023 18:32