NAV

PF-04991532

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

Identification

Generic Name
PF-04991532
DrugBank Accession Number
DB11765
Background

PF-04991532 has been used in trials studying the basic science of Diabetes Mellitus, Type 2 Diabetes Mellitus, Diabetes Mellitus, Type 2, and Glucose Metabolism Disorders.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 396.3637
Monoisotopic: 396.140925109
Chemical Formula
C18H19F3N4O3
Synonyms
Not Available
External IDs
  • PF 04991532
  • PF-04991532
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
N-arylamides / Imidazolyl carboxylic acids and derivatives / N-substituted imidazoles / Imidolactams / Fatty amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Carboxylic acids / Azacyclic compounds / Organofluorides
show 4 more
Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
AJ212MS2O2
CAS number
1215197-37-7
InChI Key
GKMLFBRLRVQVJO-ZDUSSCGKSA-N
InChI
InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
IUPAC Name
6-[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanamido]pyridine-3-carboxylic acid
SMILES
OC(=O)C1=CC=C(NC(=O)[C@H](CC2CCCC2)N2C=NC(=C2)C(F)(F)F)N=C1

References

General References
Not Available
PubChem Compound
46181428
PubChem Substance
347828119
ChemSpider
28641839
BindingDB
50394681
ChEMBL
CHEMBL2165620
ZINC
ZINC000068250431
PDBe Ligand
0H6
PDB Entries
3vf6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentType 2 Diabetes Mellitus2
1CompletedNot AvailableDiabetes Mellitus / Metabolism Disorder, Glucose / Type 2 Diabetes Mellitus3
1CompletedBasic ScienceDrug Drug Interaction (DDI) / Healthy Volunteers (HV)1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedBasic ScienceHealthy Volunteers (HV) / Type 2 Diabetes Mellitus1

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 Solubility0.0133 mg/mLALOGPS
logP3.08ALOGPS
logP2.84Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.59Chemaxon
pKa (Strongest Basic)4.21Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.11 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity94.85 m3·mol-1Chemaxon
Polarizability36.57 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0002-0009000000-3e4eac4b5d5cf0588b78
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003s-0309000000-72161cf26fa7e0866dc8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0119000000-a5eaadb798ecf11a4394
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00s9-1925000000-0e6f70501a1e614a53eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ea-1339000000-ab14c7d21388af993a68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-7529000000-a43de04a413d576b6a43
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]-188.10393
predicted
DeepCCS 1.0 (2019)
[M+H]+190.46194
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.95256
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:46 / Updated at June 12, 2020 16:53