NAV

PAT-1251

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

Identification

Generic Name
PAT-1251
DrugBank Accession Number
DB16735
Background

PAT-1251 is under investigation in clinical trial NCT04054245 (PAT-1251 in Treating Patients With Primary Myelofibrosis, Post-polycythemia Vera Myelofibrosis, or Post-essential Thrombocytosis Myelofibrosis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 399.346
Monoisotopic: 399.120604071
Chemical Formula
C18H17F4N3O3
Synonyms
Not Available
External IDs
  • PAT 1251
  • PAT-1251
  • PAT1251
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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
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
Y3HMF6G24B
CAS number
2098884-52-5
InChI Key
ODGXXYXJORZPHE-ZIAGYGMSSA-N
InChI
InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1
IUPAC Name
(3R,4R)-1-(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}benzoyl)-4-fluoropyrrolidin-3-ol
SMILES
NCC1=CC(=NC(OC2=CC(=CC=C2)C(=O)N2C[C@@H](O)[C@H](F)C2)=C1)C(F)(F)F

References

General References
Not Available
ChemSpider
68025352
BindingDB
461421
ChEMBL
CHEMBL4116649

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentMyelofibrosis Transformation in Essential Thrombocythemia / Polycythemia Vera, Post-Polycythemic Myelofibrosis Phase / Primary Myelofibrosis (PMF)1
1CompletedBasic ScienceHealthy Volunteers (HV)1

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 Solubility0.326 mg/mLALOGPS
logP1.63ALOGPS
logP2Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.48Chemaxon
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.68 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity91.67 m3·mol-1Chemaxon
Polarizability34.95 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0udi-0010900000-26dc02c0089471fa8d12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-1089000000-54be5da73b33a612bede
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-062d-3239000000-812e9856f2bd306b0268
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8a-1169700000-33637a9b6b302bfc6ce6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4i-2972100000-9e294be214fd5137e605
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-6935000000-3fae0f1ddc995d4d480b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 26, 2021 04:00 / Updated at September 27, 2021 16:50