1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL

Identification

Name
1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
Accession Number
DB07889
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: 418.4915
Monoisotopic: 418.211724106
Chemical Formula
C23H26N6O2
InChI Key
VCPXSBULBDYRLT-SFHVURJKSA-N
InChI
InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
IUPAC Name
(2S)-1-(dimethylamino)-3-{4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]phenoxy}propan-2-ol
SMILES
[H][[email protected]@](O)(COC1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C3C=CC=CN23)C=C1)CN(C)C

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
447653
PubChem Substance
99444360
ChemSpider
394684
HET
HDY
PDB Entries
1oir

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 Solubility0.033 mg/mLALOGPS
logP3.09ALOGPS
logP2.27ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.54ChemAxon
pKa (Strongest Basic)8.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.81 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity120.71 m3·mol-1ChemAxon
Polarizability45.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7094
Caco-2 permeable+0.5096
P-glycoprotein substrateSubstrate0.7481
P-glycoprotein inhibitor IInhibitor0.5524
P-glycoprotein inhibitor IIInhibitor0.9402
Renal organic cation transporterNon-inhibitor0.7855
CYP450 2C9 substrateNon-substrate0.8496
CYP450 2D6 substrateNon-substrate0.7898
CYP450 3A4 substrateSubstrate0.6386
CYP450 1A2 substrateInhibitor0.6632
CYP450 2C9 inhibitorNon-inhibitor0.741
CYP450 2D6 inhibitorInhibitor0.6044
CYP450 2C19 inhibitorNon-inhibitor0.7735
CYP450 3A4 inhibitorNon-inhibitor0.6598
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5323
Ames testNon AMES toxic0.5739
CarcinogenicityNon-carcinogens0.8516
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4507 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7836
hERG inhibition (predictor II)Inhibitor0.582
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Not Available
Direct Parent
Imidazopyridines
Alternative Parents
Imidazo[1,2-a]pyridines / Aniline and substituted anilines / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aminopyrimidines and derivatives / Pyridines and derivatives / N-substituted imidazoles / Heteroaromatic compounds / 1,2-aminoalcohols
show 6 more
Substituents
Imidazopyridine / Imidazo[1,2-a]pyridine / Phenoxy compound / Phenol ether / Aniline or substituted anilines / Alkyl aryl ether / Aminopyrimidine / Monocyclic benzene moiety / N-substituted imidazole / Pyridine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, imidazopyridine (CHEBI:42997)

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 15:26 / Updated on December 01, 2017 15:57