PD173955

Identification

Name
PD173955
Accession Number
DB02567  (EXPT02468)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 443.349
Monoisotopic: 442.042187258
Chemical Formula
C21H16Cl2N4OS
InChI Key
VAARYSWULJUGST-UHFFFAOYSA-N
InChI
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
IUPAC Name
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
SMILES
CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase transforming protein AblNot AvailableAbelson murine leukemia virus
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
DrugInteractionDrug group
VemurafenibThe risk or severity of QTc prolongation can be increased when Vemurafenib is combined with PD173955.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447077
PubChem Substance
46504639
ChemSpider
394270
BindingDB
6568
ChEBI
49791
ChEMBL
CHEMBL386051
HET
P17
PDB Entries
1m52 / 5ia3

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000616 mg/mLALOGPS
logP5.09ALOGPS
logP5.76ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)1.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.12 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.63 m3·mol-1ChemAxon
Polarizability45.05 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9443
Caco-2 permeable+0.6189
P-glycoprotein substrateNon-substrate0.7919
P-glycoprotein inhibitor INon-inhibitor0.6451
P-glycoprotein inhibitor IIInhibitor0.5574
Renal organic cation transporterNon-inhibitor0.7896
CYP450 2C9 substrateNon-substrate0.708
CYP450 2D6 substrateNon-substrate0.8155
CYP450 3A4 substrateSubstrate0.6377
CYP450 1A2 substrateInhibitor0.5239
CYP450 2C9 inhibitorNon-inhibitor0.609
CYP450 2D6 inhibitorNon-inhibitor0.9161
CYP450 2C19 inhibitorNon-inhibitor0.653
CYP450 3A4 inhibitorNon-inhibitor0.6399
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8041
Ames testNon AMES toxic0.5423
CarcinogenicityNon-carcinogens0.895
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3209 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9794
hERG inhibition (predictor II)Inhibitor0.5096
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyrido[2,3-d]pyrimidines / Thiophenol ethers / Aniline and substituted anilines / Dichlorobenzenes / Alkylarylthioethers / Aminopyrimidines and derivatives / Pyridinones / Aryl chlorides / Heteroaromatic compounds / Lactams
show 8 more
Substituents
3-phenylpyridine / Pyridopyrimidine / Pyrido[2,3-d]pyrimidine / 1,3-dichlorobenzene / Aryl thioether / Thiophenol ether / Aniline or substituted anilines / Alkylarylthioether / Aminopyrimidine / Pyridinone
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aryl sulfide, dichlorobenzene, pyridopyrimidine (CHEBI:49791)

Targets

Kind
Protein
Organism
Abelson murine leukemia virus
Pharmacological action
Unknown
General Function
Non-membrane spanning protein tyrosine kinase activity
Specific Function
Not Available
Gene Name
ABL
Uniprot ID
P00521
Uniprot Name
Tyrosine-protein kinase transforming protein Abl
Molecular Weight
81871.395 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:59