PF-03814735

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

Identification

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Name
PF-03814735
Accession Number
DB13059
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
PF 03814735 / PF 3814735 / PF-3814735
Categories
UNII
6V5T4O5758
CAS number
942487-16-3
Weight
Average: 474.488
Monoisotopic: 474.199108558
Chemical Formula
C23H25F3N6O2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
51346455
PubChem Substance
347829187
ChemSpider
28637806
HET
34W
PDB Entries
4qmv / 5vd2 / 6qas

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentTumors, Solid1

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Tetralin / Isoindoline / Isoindole or derivatives / N-acylpyrrolidine / Aminopyrimidine / Imidolactam / Benzenoid / Pyrimidine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:30 / Updated on May 01, 2019 11:38