NAV

PF-04691502

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
Similar Structures
Weight
Average: 425.4809
Monoisotopic: 425.206304377
Chemical Formula
C22H27N5O4
Synonyms
Not Available
External IDs
  • PF 04691502
  • PF-4691502
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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
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
2WithdrawnTreatmentBreast Neoplasms1
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/MSsplash10-004i-0000900000-c6c4bda4febccc0d2c1a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qa-1009100000-c810ba69413e78047664
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0003900000-3c53283b651477152b14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009100000-1a619d2757066096ee10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fbc-1019300000-d820ec307c52c115473a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w30-0129100000-738056205c01fdfad2bf
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]-201.38426
predicted
DeepCCS 1.0 (2019)
[M+H]+203.77985
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.69316
predicted
DeepCCS 1.0 (2019)

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