NAV

Rodatristat

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

Identification

Generic Name
Rodatristat
DrugBank Accession Number
DB18478
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 561.99
Monoisotopic: 561.1754519
Chemical Formula
C27H27ClF3N5O3
Synonyms
  • (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic acid
  • (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylic acid
  • 2,8-diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, (3s)-
External IDs
  • KAR-5417
  • KAR5417
  • RVT-1201/014
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Pharmacology

Indication

Not Available

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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
91D8378G2V
CAS number
1673568-73-4
InChI Key
ZNSPHKJFQDEABI-NZQKXSOJSA-N
InChI
InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
IUPAC Name
(3S)-8-{2-amino-6-[(1R)-1-{5-chloro-[1,1'-biphenyl]-2-yl}-2,2,2-trifluoroethoxy]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILES
NC1=NC(O[C@H](C2=CC=C(Cl)C=C2C2=CC=CC=C2)C(F)(F)F)=CC(=N1)N1CCC2(CN[C@@H](C2)C(O)=O)CC1

References

General References
Not Available
ChemSpider
59053136
BindingDB
50233990
ChEMBL
CHEMBL4104957
ZINC
ZINC000584905275
PDBe Ligand
6Z4
PDB Entries
5l01

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP3.25Chemaxon
pKa (Strongest Acidic)1.21Chemaxon
pKa (Strongest Basic)10.36Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.6 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity142.03 m3·mol-1Chemaxon
Polarizability54.4 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
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 27, 2023 16:42 / Updated at September 28, 2023 05:41