Regrelor

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

Identification

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Name
Regrelor
Accession Number
DB05553
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Regrelor disodium6MU6U599QZ676251-22-2MKQKPLQMNCXTJE-VEZQGTPESA-L
Categories
UNII
Q6C8TY6SW1
CAS number
787548-03-2
Weight
Average: 532.45
Monoisotopic: 532.147148787
Chemical Formula
C22H25N6O8P
InChI Key
NXHAXEBZOXCDKD-XIXRRVGJSA-N
InChI
InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
IUPAC Name
{[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid
SMILES
[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1

Pharmacology

Indication

Investigated for use/treatment in cardiac surgery, coronary artery disease, thrombosis, and transfusion.

Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UP2Y purinoceptor 12
antagonist
Humans
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
9448187
BindingDB
50371580
ChEMBL
CHEMBL1162175
Wikipedia
Regrelor

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCardiovascular Disease (CVD)1
2TerminatedPreventionCoronary Heart Disease (CHD)1

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 Solubility0.556 mg/mLALOGPS
logP0.82ALOGPS
logP0.65ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)2.23ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area179.18 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity129.76 m3·mol-1ChemAxon
Polarizability51.76 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Antagonist
General Function
Guanyl-nucleotide exchange factor activity
Specific Function
Receptor for ADP and ATP coupled to G-proteins that inhibit the adenylyl cyclase second messenger system. Not activated by UDP and UTP. Required for normal platelet aggregation and blood coagulation.
Gene Name
P2RY12
Uniprot ID
Q9H244
Uniprot Name
P2Y purinoceptor 12
Molecular Weight
39438.355 Da
References
  1. Holland R, Pritchard GG: Regulation of the L-lactase dehydrogenase from Lactobacillus casei by fructose-1,6-diphosphate and metal ions. J Bacteriol. 1975 Mar;121(3):777-84. [PubMed:234946]

Drug created on November 18, 2007 11:26 / Updated on May 01, 2019 13:30