NAV

PD173955

Identification

Generic Name
PD173955
DrugBank Accession Number
DB02567
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 443.349
Monoisotopic: 442.042187258
Chemical Formula
C21H16Cl2N4OS
Synonyms
  • 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
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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
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

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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcetaminophenThe serum concentration of Acetaminophen can be increased when it is combined with PD173955.
CarbimazoleThe therapeutic efficacy of Carbimazole can be decreased when used in combination with PD173955.
FollitropinThe therapeutic efficacy of Follitropin can be decreased when used in combination with PD173955.
LevothyroxineThe therapeutic efficacy of Levothyroxine can be decreased when used in combination with PD173955.
LiothyronineThe therapeutic efficacy of Liothyronine can be decreased when used in combination with PD173955.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,3-dichlorobenzene / 3-phenylpyridine / Alkylarylthioether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aryl sulfide, dichlorobenzene, pyridopyrimidine (CHEBI:49791)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
447077
PubChem Substance
46504639
ChemSpider
394270
BindingDB
6568
ChEBI
49791
ChEMBL
CHEMBL386051
ZINC
ZINC000002047743
PDBe Ligand
P17
PDB Entries
1m52 / 5ia3

Clinical Trials

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PhaseStatusPurposeConditionsCount

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)0.83Chemaxon
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/MSsplash10-0006-0000900000-b09ba0f7569482424f9d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000400000-a1013d30b3208901a22c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-2c831593746e416edef8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-eca941c15d323826c8ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9014000000-08faaf99d2a424f4496e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03g1-2039200000-33b35f50a16b6f824f9c
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]-197.75679
predicted
DeepCCS 1.0 (2019)
[M+H]+200.11479
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.37822
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-protein kinase transforming protein Abl
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43