NAV

PX-102

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

Identification

Generic Name
PX-102
DrugBank Accession Number
DB15416
Background

PX-102 is under investigation in clinical trial NCT01998672 (Multiple Ascending Oral Dose Phase I Study With Px-102).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 554.85
Monoisotopic: 553.0614413
Chemical Formula
C29H22Cl3NO4
Synonyms
Not Available
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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
378SU5NO8S
CAS number
1268244-88-7
InChI Key
XBUXXJUEBFDQHD-NHCUHLMSSA-N
InChI
InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)/t20-,21-/m1/s1
IUPAC Name
4-[(1S,2S)-2-(2-chloro-4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}phenyl)cyclopropyl]benzoic acid
SMILES
OC(=O)C1=CC=C(C=C1)[C@H]1C[C@@H]1C1=C(Cl)C=C(OCC2=C(ON=C2C2=C(Cl)C=CC=C2Cl)C2CC2)C=C1

References

General References
Not Available
ChemSpider
58828166
BindingDB
50185707
ChEMBL
CHEMBL3822773
ZINC
ZINC000115372389

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)2

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 Solubility0.00251 mg/mLALOGPS
logP7.32ALOGPS
logP8.23Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.21Chemaxon
pKa (Strongest Basic)-0.36Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.56 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity144.39 m3·mol-1Chemaxon
Polarizability55.85 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0f79-0000090000-efa3ba57f4cd3d39f5c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2000090000-c9dc3863a23671da2b5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0500190000-317c1d61903aca1d7a8e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-7000190000-bea71028639ec8941583
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7a-0920770000-8003421c85d670c6a43b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-6491330000-37a625b1a7a4bf3ee1d0
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:27 / Updated at June 12, 2020 16:53