(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol

Identification

Generic Name
(2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol
DrugBank Accession Number
DB07504
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 458.352
Monoisotopic: 457.111337684
Chemical Formula
C21H24BrN5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
MEIJADBULOETOV-QGZVFWFLSA-N
InChI
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1
IUPAC Name
(2R)-1-(4-{[5-bromo-6-(phenylimino)-1,6-dihydropyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
SMILES
[H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
445957
PubChem Substance
99443975
ChemSpider
393437
ZINC
ZINC000000589075
PDBe Ligand
BYP
PDB Entries
1h08

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 Solubility0.035 mg/mLALOGPS
logP3.83ALOGPS
logP3.23ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)8.65ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.48 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.28 m3·mol-1ChemAxon
Polarizability46.32 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9559
Blood Brain Barrier-0.5576
Caco-2 permeable+0.5135
P-glycoprotein substrateSubstrate0.6789
P-glycoprotein inhibitor INon-inhibitor0.5869
P-glycoprotein inhibitor IIInhibitor0.9298
Renal organic cation transporterNon-inhibitor0.7383
CYP450 2C9 substrateNon-substrate0.8529
CYP450 2D6 substrateNon-substrate0.7957
CYP450 3A4 substrateSubstrate0.5236
CYP450 1A2 substrateInhibitor0.5432
CYP450 2C9 inhibitorNon-inhibitor0.722
CYP450 2D6 inhibitorNon-inhibitor0.5314
CYP450 2C19 inhibitorNon-inhibitor0.6006
CYP450 3A4 inhibitorNon-inhibitor0.7024
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6201
Ames testNon AMES toxic0.636
CarcinogenicityNon-carcinogens0.8816
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3669 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8155
hERG inhibition (predictor II)Inhibitor0.6061
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 21:23 / Updated at June 12, 2020 16:52