2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID

Identification

Generic Name
2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID
DrugBank Accession Number
DB06907
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 308.116
Monoisotopic: 306.980298509
Chemical Formula
C14H7Cl2NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxazoles
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Benzoxazoles / Dichlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
1,3-dichlorobenzene / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Benzoxazole / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XVNRKPCHMYOPPL-UHFFFAOYSA-N
InChI
InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
IUPAC Name
2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES
OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=C(Cl)C=CC=C1Cl

References

General References
Not Available
PubChem Compound
5327160
PubChem Substance
99443378
ChemSpider
4484402
ChEMBL
CHEMBL1229789
PDBe Ligand
205
PDB Entries
2f8i

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 Solubility0.0287 mg/mLALOGPS
logP3.85ALOGPS
logP4.21Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.6Chemaxon
pKa (Strongest Basic)-0.76Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity84.69 m3·mol-1Chemaxon
Polarizability28.97 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9825
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8474
P-glycoprotein inhibitor INon-inhibitor0.9488
P-glycoprotein inhibitor IINon-inhibitor0.8955
Renal organic cation transporterNon-inhibitor0.9151
CYP450 2C9 substrateNon-substrate0.7732
CYP450 2D6 substrateNon-substrate0.7771
CYP450 3A4 substrateNon-substrate0.5461
CYP450 1A2 substrateInhibitor0.7028
CYP450 2C9 inhibitorNon-inhibitor0.8178
CYP450 2D6 inhibitorNon-inhibitor0.9717
CYP450 2C19 inhibitorNon-inhibitor0.7796
CYP450 3A4 inhibitorNon-inhibitor0.9585
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7014
Ames testNon AMES toxic0.9513
CarcinogenicityNon-carcinogens0.8587
BiodegradationNot ready biodegradable0.9686
Rat acute toxicity3.1008 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9959
hERG inhibition (predictor II)Non-inhibitor0.8987
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0bti-1093000000-d85b021af16edeac00d6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039000000-1f38dad1bb25c8618ce8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-ecc48e32d0951c7054f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039000000-6dae6f515333602fa9d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-b8a38484016e955a0f22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-a245e257cd30ae3da49d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0090000000-07f9999d9b8c006c3541
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.88725
predicted
DeepCCS 1.0 (2019)
[M+H]+161.2454
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.59334
predicted
DeepCCS 1.0 (2019)

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 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 21:17 / Updated at June 12, 2020 16:52