PF-03882845
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 46871935
- PubChem Substance
- 347828161
- ChemSpider
- 25053860
- BindingDB
- 50324210
- ChEMBL
- CHEMBL1215331
- ZINC
- ZINC000058583489
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Human Volunteers 1 1 Completed Basic Science Type 2 Diabetes Mellitus 1 1 Completed Treatment Healthy Volunteers (HV) 1 1 Terminated Basic Science Type 2 Diabetic Nephropathy 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
Property Value Source Water Solubility 0.00499 mg/mL ALOGPS logP 4.84 ALOGPS logP 5.59 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 4.09 Chemaxon pKa (Strongest Basic) 3.39 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.69 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 126.55 m3·mol-1 Chemaxon Polarizability 45.39 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-e74df083e77760606811 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-9e017d96695804201bdb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-44a4ca0f5ea51ecb8146 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01c0-8007900000-de84e0628a394d8f7e3a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001r-3839200000-f76d9af437d6a8aa5a54 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000100000-8eeac1d92a410ae4b157 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.96257 predictedDeepCCS 1.0 (2019) [M+H]+ 198.35814 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.27068 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:50 / Updated at June 12, 2020 16:53