PF-03882845

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

Identification

Generic Name
PF-03882845
DrugBank Accession Number
DB11814
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 419.91
Monoisotopic: 419.1400547
Chemical Formula
C24H22ClN3O2
Synonyms
Not Available
External IDs
  • PF-3882845

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
Chemical TaxonomyProvided by Classyfire
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 / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzonitrile / Carbonitrile / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
34ZKU73FU3
CAS number
1023650-66-9
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

References

General References
Not Available
PubChem Compound
46871935
PubChem Substance
347828161
ChemSpider
25053860
BindingDB
50324210
ChEMBL
CHEMBL1215331
ZINC
ZINC000058583489

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHuman Volunteers1
1CompletedBasic ScienceType 2 Diabetes Mellitus1
1CompletedTreatmentHealthy Volunteers (HV)1
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/MSsplash10-00di-0000900000-e74df083e77760606811
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-9e017d96695804201bdb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-44a4ca0f5ea51ecb8146
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01c0-8007900000-de84e0628a394d8f7e3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-3839200000-f76d9af437d6a8aa5a54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000100000-8eeac1d92a410ae4b157
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.96257
predicted
DeepCCS 1.0 (2019)
[M+H]+198.35814
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.27068
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:50 / Updated at June 12, 2020 16:53