NAV

2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID

Identification

Generic Name
2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID
DrugBank Accession Number
DB08077
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 383.226
Monoisotopic: 382.048712424
Chemical Formula
C17H16Cl2N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHumans
UHemoglobin subunit betaNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
N-phenylureas / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 5 more
Substituents
1,3-dichlorobenzene / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PS3UC84IQA
CAS number
Not Available
InChI Key
OYJPTSMWFKGZJM-UHFFFAOYSA-N
InChI
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
IUPAC Name
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
SMILES
CC(C)(OC1=CC=C(NC(=O)NC2=CC(Cl)=CC(Cl)=C2)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
195347
PubChem Substance
99444548
ChemSpider
169401
ChEMBL
CHEMBL76029
ZINC
ZINC000003646141
PDBe Ligand
L35
PDB Entries
2d5x / 2d5z / 2d60

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 Solubility0.00321 mg/mLALOGPS
logP3.9ALOGPS
logP4.65Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.38Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.66 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity97.42 m3·mol-1Chemaxon
Polarizability37.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6408
Blood Brain Barrier+0.7359
Caco-2 permeable-0.5904
P-glycoprotein substrateNon-substrate0.5201
P-glycoprotein inhibitor INon-inhibitor0.9131
P-glycoprotein inhibitor IINon-inhibitor0.8914
Renal organic cation transporterNon-inhibitor0.9368
CYP450 2C9 substrateNon-substrate0.6369
CYP450 2D6 substrateNon-substrate0.8299
CYP450 3A4 substrateSubstrate0.5786
CYP450 1A2 substrateNon-inhibitor0.8223
CYP450 2C9 inhibitorNon-inhibitor0.5468
CYP450 2D6 inhibitorNon-inhibitor0.9255
CYP450 2C19 inhibitorNon-inhibitor0.5093
CYP450 3A4 inhibitorNon-inhibitor0.8921
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5585
Ames testNon AMES toxic0.7957
CarcinogenicityNon-carcinogens0.6971
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4374 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9911
hERG inhibition (predictor II)Non-inhibitor0.8825
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-MSsplash10-0a4i-1940000000-a90e743d19e2b1510597
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0903000000-f1fa034d4ac5b070044a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0942000000-4b964c6439d1889f2ab0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lya-0911000000-d9d6184f9e7f4a802ed6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-6e686cc59e10d4bdf3a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0931000000-b1d738b4afdd6d951c79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1910000000-ca0cdb8d9f19def48eb1
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]-176.81512
predicted
DeepCCS 1.0 (2019)
[M+H]+179.17313
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.40419
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hemoglobin subunit alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.
Gene Name
HBA1
Uniprot ID
P69905
Uniprot Name
Hemoglobin subunit alpha
Molecular Weight
15257.405 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]
Details2. Hemoglobin subunit beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
Gene Name
HBB
Uniprot ID
P68871
Uniprot Name
Hemoglobin subunit beta
Molecular Weight
15998.34 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 21:28 / Updated at June 12, 2020 16:52