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

Identification

Generic Name
(2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
DrugBank Accession Number
DB07761
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 415.4364
Monoisotopic: 415.181981415
Chemical Formula
C21H23F2N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZVSBKYYVBCKDBO-OAHLLOKOSA-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-/m1/s1
IUPAC Name
(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
SMILES
[H]N(C1=CC=C(OC[C@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
445951
PubChem Substance
99444232
ChemSpider
393431
ZINC
ZINC000003581444
PDBe Ligand
FCP
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
Polarizability42.81 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
Not Available

Targets

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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. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52