PD-166326

Identification

Generic Name
PD-166326
DrugBank Accession Number
DB08339
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 427.283
Monoisotopic: 426.06503119
Chemical Formula
C21H16Cl2N4O2
Synonyms
Not Available
External IDs
  • PD 166326
  • PD-0166326
  • PD-166326

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase ABL1Not AvailableHumans
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
Not Available
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 / Aniline and substituted anilines / Benzyl alcohols / Dichlorobenzenes / Pyridinones / Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Lactams / Secondary amines
show 7 more
Substituents
1,3-dichlorobenzene / 3-phenylpyridine / Alcohol / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0H77F2T4U3
CAS number
185039-91-2
InChI Key
ZIQFYVPVJZEOFS-UHFFFAOYSA-N
InChI
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
IUPAC Name
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
SMILES
CN1C(=O)C(=CC2=CN=C(NC3=CC=CC(CO)=C3)N=C12)C1=C(Cl)C=CC=C1Cl

References

General References
Not Available
PubChem Compound
447700
PubChem Substance
99444810
ChemSpider
394719
BindingDB
3085
ChEMBL
CHEMBL327127
ZINC
ZINC000002047503
PDBe Ligand
P16
PDB Entries
1opk / 1opl / 2fo0 / 2g2h

Clinical Trials

Clinical Trials
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 Solubility0.0135 mg/mLALOGPS
logP3.99ALOGPS
logP4.36Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.12Chemaxon
pKa (Strongest Basic)0.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.35 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity114.68 m3·mol-1Chemaxon
Polarizability43.18 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9133
Caco-2 permeable-0.5882
P-glycoprotein substrateNon-substrate0.6876
P-glycoprotein inhibitor INon-inhibitor0.8599
P-glycoprotein inhibitor IIInhibitor0.6903
Renal organic cation transporterNon-inhibitor0.7921
CYP450 2C9 substrateNon-substrate0.6705
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateSubstrate0.559
CYP450 1A2 substrateNon-inhibitor0.5364
CYP450 2C9 inhibitorNon-inhibitor0.7637
CYP450 2D6 inhibitorNon-inhibitor0.8716
CYP450 2C19 inhibitorNon-inhibitor0.8899
CYP450 3A4 inhibitorNon-inhibitor0.8607
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8473
Ames testNon AMES toxic0.603
CarcinogenicityNon-carcinogens0.8686
BiodegradationNot ready biodegradable0.9878
Rat acute toxicity2.2730 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9391
hERG inhibition (predictor II)Non-inhibitor0.5453
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/MSsplash10-004i-0000900000-7dd46ea2b23eddb62894
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-3009500000-ec694d17aa6254ab73b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-7009300000-21373484daa48d5e602c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-667fb0b6f5d8f9768749
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0036-2091000000-cbaf50dd6d01806ca000
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bta-0029500000-2adfb0ac9851c464a003
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]-197.1183
predicted
DeepCCS 1.0 (2019)
[M+H]+199.4763
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.50008
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Syntaxin binding
Specific Function
Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility a...
Gene Name
ABL1
Uniprot ID
P00519
Uniprot Name
Tyrosine-protein kinase ABL1
Molecular Weight
122871.435 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52