(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

Identification

Name
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
Accession Number
DB07751
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 415.4364
Monoisotopic: 415.181981415
Chemical Formula
C21H23F2N5O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Aniline and substituted anilines / Phenoxy compounds / Alkyl aryl ethers / Aminopyrimidines and derivatives / Fluorobenzenes / Aryl fluorides / Imidolactams / Heteroaromatic compounds / 1,2-aminoalcohols / Secondary alcohols
show 6 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, aminopyrimidine (CHEBI:42543)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZVSBKYYVBCKDBO-HNNXBMFYSA-N
InChI
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
IUPAC Name
(2S)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
SMILES
[H]N(C1=CC=C(OC[[email protected]@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F

References

General References
Not Available
PubChem Compound
445950
PubChem Substance
99444222
ChemSpider
393430
ZINC
ZINC000003581447
PDBe Ligand
FAP
PDB Entries
1h00

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 Solubility0.036 mg/mLALOGPS
logP3.45ALOGPS
logP3.63ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)8.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.54 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity111.2 m3·mol-1ChemAxon
Polarizability42.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8404
Blood Brain Barrier+0.5973
Caco-2 permeable+0.5233
P-glycoprotein substrateSubstrate0.686
P-glycoprotein inhibitor INon-inhibitor0.6029
P-glycoprotein inhibitor IIInhibitor0.9207
Renal organic cation transporterNon-inhibitor0.7848
CYP450 2C9 substrateNon-substrate0.8242
CYP450 2D6 substrateNon-substrate0.7824
CYP450 3A4 substrateSubstrate0.5201
CYP450 1A2 substrateNon-inhibitor0.5085
CYP450 2C9 inhibitorNon-inhibitor0.7862
CYP450 2D6 inhibitorInhibitor0.6151
CYP450 2C19 inhibitorNon-inhibitor0.5626
CYP450 3A4 inhibitorNon-inhibitor0.6863
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7241
Ames testNon AMES toxic0.6329
CarcinogenicityNon-carcinogens0.8637
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4006 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9285
hERG inhibition (predictor II)Inhibitor0.7274
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on June 12, 2020 10:52

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