NAV

PF-03814735

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

Identification

Generic Name
PF-03814735
DrugBank Accession Number
DB13059
Background

PF-03814735 has been used in trials studying the treatment of Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 474.488
Monoisotopic: 474.199108558
Chemical Formula
C23H25F3N6O2
Synonyms
Not Available
External IDs
  • PF 03814735
  • PF 3814735
  • PF-3814735
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid amides / Tetralins / Isoindolines / N-acylpyrrolidines / Aminopyrimidines and derivatives / Imidolactams / Tertiary carboxylic acid amides / Acetamides / Heteroaromatic compounds / Secondary carboxylic acid amides
show 7 more
Substituents
Acetamide / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6V5T4O5758
CAS number
942487-16-3
InChI Key
RYYNGWLOYLRZLK-RBUKOAKNSA-N
InChI
InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
IUPAC Name
N-{2-[(1R,8S)-4-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl}acetamide
SMILES
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1C1=C2C=CC(NC2=NC=C(C(NC3CCC3)=N2)C(F)(F)F)=C1

References

General References
Not Available
PubChem Compound
51346455
PubChem Substance
347829187
ChemSpider
28637806
ZINC
ZINC000043196229
PDBe Ligand
34W
PDB Entries
4qmv / 5vd2 / 6qas

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1

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 Solubility0.0377 mg/mLALOGPS
logP3.48ALOGPS
logP2.36Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.57Chemaxon
pKa (Strongest Basic)4.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area99.25 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity120.5 m3·mol-1Chemaxon
Polarizability47.42 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-003r-0001900000-67a9a81bd34f3f5cd2c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-2001900000-6b32514d3ac9fe79939e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4009700000-d53deafc5e85e46893ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009200000-919169a19bf892fc4654
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-3009200000-96e2fbfaae14413cc04f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-4019300000-cf773a1aa5c5a9997aff
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]-199.39651
predicted
DeepCCS 1.0 (2019)
[M+H]+201.79208
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.7046
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:30 / Updated at June 12, 2020 16:53