(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

Identification

Name
(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
Accession Number
DB07755
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 448.346
Monoisotopic: 447.122880419
Chemical Formula
C21H23Cl2N5O2
InChI Key
GNLAGGCSJGJECE-INIZCTEOSA-N
InChI
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
IUPAC Name
(2S)-1-[4-({6-[(2,5-dichlorophenyl)imino]-1,6-dihydropyrimidin-2-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=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
445953
PubChem Substance
99444226
ChemSpider
393433
HET
FBL
PDB Entries
1h01

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.02 mg/mLALOGPS
logP4.38ALOGPS
logP3.83ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)8.75ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.48 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity123.28 m3·mol-1ChemAxon
Polarizability47.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9689
Blood Brain Barrier-0.5075
Caco-2 permeable+0.522
P-glycoprotein substrateSubstrate0.6666
P-glycoprotein inhibitor INon-inhibitor0.7073
P-glycoprotein inhibitor IIInhibitor0.9174
Renal organic cation transporterNon-inhibitor0.7376
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.793
CYP450 3A4 substrateSubstrate0.5622
CYP450 1A2 substrateNon-inhibitor0.5124
CYP450 2C9 inhibitorNon-inhibitor0.774
CYP450 2D6 inhibitorNon-inhibitor0.5488
CYP450 2C19 inhibitorNon-inhibitor0.6217
CYP450 3A4 inhibitorNon-inhibitor0.6943
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5917
Ames testNon AMES toxic0.6503
CarcinogenicityNon-carcinogens0.8644
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3546 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.74
hERG inhibition (predictor II)Inhibitor0.5861
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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 December 01, 2017 15:55