PF-03882845

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
PF-03882845
Accession Number
DB11814
Type
Small Molecule
Groups
Investigational
Description

PF-03882845 has been used in trials studying the basic science of Diabetes Mellitus, Type 2 and Type 2 Diabetic Nephropathy.

Structure
Thumb
Synonyms
Not Available
External IDs
PF-3882845
Categories
UNII
34ZKU73FU3
CAS number
1023650-66-9
Weight
Average: 419.91
Monoisotopic: 419.1400547
Chemical Formula
C24H22ClN3O2
InChI Key
XNULRSOGWPFPBL-REWPJTCUSA-N
InChI
InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
IUPAC Name
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-2H,3H,3aH,4H,5H-benzo[g]indazole-7-carboxylic acid
SMILES
OC(=O)C1=CC2=C(C=C1)C1=NN([C@@H](C3CCCC3)[C@H]1CC2)C1=CC=C(C#N)C(Cl)=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
46871935
PubChem Substance
347828161
ChemSpider
25053860
BindingDB
50324210
ChEMBL
CHEMBL1215331

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHuman Volunteers1
1CompletedBasic ScienceType 2 Diabetes Mellitus1
1CompletedTreatmentHealthy Volunteers1
1TerminatedBasic ScienceType 2 Diabetic Nephropathy1

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 Solubility0.00499 mg/mLALOGPS
logP4.84ALOGPS
logP5.59ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)3.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.69 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity126.55 m3·mol-1ChemAxon
Polarizability45.39 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Tetralins / Benzonitriles / Chlorobenzenes / Aryl chlorides / Pyrazolines / Nitriles / Monocarboxylic acids and derivatives / Hydrazones / Carboxylic acids / Azacyclic compounds
show 5 more
Substituents
2-naphthalenecarboxylic acid / Tetralin / Benzonitrile / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Pyrazoline / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:50 / Updated on September 02, 2019 19:31