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

Identification

Generic Name
PF-04691502
DrugBank Accession Number
DB11974
Background

PF-04691502 has been used in trials studying the treatment of Cancer, Breast Neoplasms, Early Breast Cancer (Phase 2), and Advanced Breast Cancer (Phase 1b).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 425.4809
Monoisotopic: 425.206304377
Chemical Formula
C22H27N5O4
Synonyms
Not Available
External IDs
  • PF 04691502
  • PF-4691502

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Bipyridines and oligopyridines
Direct Parent
Bipyridines and oligopyridines
Alternative Parents
Pyrido[2,3-d]pyrimidines / Pyridinones / Aminopyrimidines and derivatives / Alkyl aryl ethers / Heteroaromatic compounds / Lactams / Dialkyl ethers / Azacyclic compounds / Primary amines / Primary alcohols
show 2 more
Substituents
Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Bipyridine / Dialkyl ether / Ether / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4W39NS61KI
CAS number
1013101-36-4
InChI Key
XDLYKKIQACFMJG-WKILWMFISA-N
InChI
InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
IUPAC Name
2-amino-6-(6-methoxypyridin-3-yl)-4-methyl-8-[(1r,4r)-4-(2-hydroxyethoxy)cyclohexyl]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
SMILES
COC1=CC=C(C=N1)C1=CC2=C(C)N=C(N)N=C2N([C@H]2CC[C@@H](CC2)OCCO)C1=O

References

General References
Not Available
PubChem Compound
25033539
PubChem Substance
347828297
ChemSpider
24774910
BindingDB
50380313
ChEMBL
CHEMBL1234354
ZINC
ZINC000117704832
PDBe Ligand
ML9
PDB Entries
3ml9 / 4tv3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAdvanced Breast Cancer (Phase 1b) / Early Breast Cancer (Phase 2)1
2WithdrawnTreatmentNeoplasms, Breast1
1CompletedTreatmentCancer1

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 Solubility0.249 mg/mLALOGPS
logP1.8ALOGPS
logP1.37Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.11Chemaxon
pKa (Strongest Basic)3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area123.69 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity117.41 m3·mol-1Chemaxon
Polarizability46.64 Å3Chemaxon
Number of Rings4Chemaxon
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

Drug created at October 20, 2016 21:07 / Updated at June 12, 2020 16:53