N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

Identification

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Name
N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
Accession Number
DB07334
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: 435.496
Monoisotopic: 435.125276865
Chemical Formula
C23H21N3O4S
InChI Key
HTIZPBXCJPQDEM-UHFFFAOYSA-N
InChI
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
IUPAC Name
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
SMILES
CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UVascular endothelial growth factor receptor 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
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

References

General References
Not Available
External Links
PubChem Compound
4369497
PubChem Substance
99443805
ChemSpider
3572040
BindingDB
5875
ChEMBL
CHEMBL194176
ZINC
ZINC000008582015
HET
AAZ
PDB Entries
1y6a

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 Solubility0.0269 mg/mLALOGPS
logP3.89ALOGPS
logP3.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity117.48 m3·mol-1ChemAxon
Polarizability45.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9799
Blood Brain Barrier+0.6591
Caco-2 permeable-0.5661
P-glycoprotein substrateNon-substrate0.7993
P-glycoprotein inhibitor INon-inhibitor0.676
P-glycoprotein inhibitor IINon-inhibitor0.8468
Renal organic cation transporterNon-inhibitor0.8684
CYP450 2C9 substrateNon-substrate0.6253
CYP450 2D6 substrateNon-substrate0.7996
CYP450 3A4 substrateSubstrate0.5315
CYP450 1A2 substrateNon-inhibitor0.5061
CYP450 2C9 inhibitorInhibitor0.8116
CYP450 2D6 inhibitorNon-inhibitor0.7927
CYP450 2C19 inhibitorInhibitor0.7994
CYP450 3A4 inhibitorInhibitor0.7564
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9345
Ames testNon AMES toxic0.6124
CarcinogenicityNon-carcinogens0.5897
BiodegradationNot ready biodegradable0.996
Rat acute toxicity2.4731 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9247
hERG inhibition (predictor II)Non-inhibitor0.7019
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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Phenyl-1,3-oxazoles / Benzenesulfonyl compounds / Methoxyanilines / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / 2,5-disubstituted oxazoles / Heteroaromatic compounds / Sulfones
show 6 more
Substituents
2-phenylpyridine / Phenyl-1,3-oxazole / Benzenesulfonyl group / Methoxyaniline / Phenoxy compound / Anisole / Phenol ether / Aniline or substituted anilines / Methoxybenzene / 2,5-disubstituted 1,3-oxazole
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Vascular endothelial growth factor-activated receptor activity
Specific Function
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and ...
Gene Name
KDR
Uniprot ID
P35968
Uniprot Name
Vascular endothelial growth factor receptor 2
Molecular Weight
151525.555 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 15:20 / Updated on February 06, 2020 12:30