PF-06305591
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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-06305591
- DrugBank Accession Number
- DB12106
- Background
Pf 06305591 is under investigation in clinical trial NCT01776619 (Safety and Tolerability Study of Multiple Doses of PF-06305591).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 274.368
Monoisotopic: 274.179361344 - Chemical Formula
- C15H22N4O
- Synonyms
- Not Available
- External IDs
- PF-6305591
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Benzimidazoles / Aralkylamines / Fatty amides / Benzenoids / Imidazoles / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Beta amino acid or derivatives / Carbonyl group / Carboxamide group show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G5Y3F1X9MU
- CAS number
- 1449473-97-5
- InChI Key
- APWZIFIAVVFPNT-PELKAZGASA-N
- InChI
- InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1
- IUPAC Name
- (2R,3S)-3-amino-3-(6-tert-butyl-1H-1,3-benzodiazol-2-yl)-2-methylpropanamide
- SMILES
- C[C@H]([C@H](N)C1=NC2=CC=C(C=C2N1)C(C)(C)C)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 71666749
- PubChem Substance
- 347828407
- ChemSpider
- 49070956
- ZINC
- ZINC000143812640
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Healthy Volunteers (HV) 4 0 Completed Basic Science Pain 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 0.0632 mg/mL ALOGPS logP 2.02 ALOGPS logP 1.67 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 11.52 Chemaxon pKa (Strongest Basic) 7.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 97.79 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 78.36 m3·mol-1 Chemaxon Polarizability 31.48 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udj-5950000000-04ca5c3ee8d62e7ac621 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-00c21c55a5a0fe2c7d48 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0090000000-eaaa142a5415a30865bc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-1090000000-1e84a383f159bfbf9764 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0w29-0190000000-049a339e4788fede3044 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-1790000000-57bc01a5c62c1eb14ac0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f7x-3940000000-59310c77dcef7162f6eb 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]- 166.06319 predictedDeepCCS 1.0 (2019) [M+H]+ 168.45874 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.13663 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:21 / Updated at June 12, 2020 16:53