NAV

PF-06305591

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
3D
Similar Structures
Weight
Average: 274.368
Monoisotopic: 274.179361344
Chemical Formula
C15H22N4O
Synonyms
Not Available
External IDs
  • PF-6305591
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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
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
PubChem Compound
71666749
PubChem Substance
347828407
ChemSpider
49070956
ZINC
ZINC000143812640

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)4
0CompletedBasic SciencePain1

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 Solubility0.0632 mg/mLALOGPS
logP2.02ALOGPS
logP1.67Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.52Chemaxon
pKa (Strongest Basic)7.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area97.79 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.36 m3·mol-1Chemaxon
Polarizability31.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udj-5950000000-04ca5c3ee8d62e7ac621
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-00c21c55a5a0fe2c7d48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0090000000-eaaa142a5415a30865bc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-1090000000-1e84a383f159bfbf9764
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0190000000-049a339e4788fede3044
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-1790000000-57bc01a5c62c1eb14ac0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7x-3940000000-59310c77dcef7162f6eb
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]-166.06319
predicted
DeepCCS 1.0 (2019)
[M+H]+168.45874
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.13663
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:21 / Updated at June 12, 2020 16:53