NAV

6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID

Identification

Generic Name
6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID
DrugBank Accession Number
DB08412
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 402.3362
Monoisotopic: 402.119202234
Chemical Formula
C16H23N2O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Medium-chain fatty acids / Phenoxy compounds / Nitroaromatic compounds / Phosphonic acid esters / N-acyl amines / Organic phosphonic acids / Secondary carboxylic acid amides / Carboxylic acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives
show 8 more
Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Fatty amide
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, monocarboxylic acid, organic phosphonate (CHEBI:45068)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WYHHVZLGTMCKOR-UHFFFAOYSA-N
InChI
InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
IUPAC Name
6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid
SMILES
OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
449245
PubChem Substance
99444883
ChemSpider
395831
ChEBI
45068
ZINC
ZINC000006536225
PDBe Ligand
PNF
PDB Entries
1yej

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 Solubility0.018 mg/mLALOGPS
logP1.18ALOGPS
logP1.24Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.81Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area156.07 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity94.88 m3·mol-1Chemaxon
Polarizability38.86 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8667
Blood Brain Barrier+0.8945
Caco-2 permeable-0.6455
P-glycoprotein substrateNon-substrate0.5522
P-glycoprotein inhibitor INon-inhibitor0.7858
P-glycoprotein inhibitor IINon-inhibitor0.8196
Renal organic cation transporterNon-inhibitor0.8801
CYP450 2C9 substrateNon-substrate0.8199
CYP450 2D6 substrateNon-substrate0.8077
CYP450 3A4 substrateSubstrate0.5112
CYP450 1A2 substrateNon-inhibitor0.7317
CYP450 2C9 inhibitorNon-inhibitor0.7287
CYP450 2D6 inhibitorNon-inhibitor0.8653
CYP450 2C19 inhibitorNon-inhibitor0.6556
CYP450 3A4 inhibitorNon-inhibitor0.8749
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6442
Ames testAMES toxic0.6037
CarcinogenicityNon-carcinogens0.7719
BiodegradationNot ready biodegradable0.5309
Rat acute toxicity2.7392 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5281
hERG inhibition (predictor II)Non-inhibitor0.5722
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.7115
predicted
DeepCCS 1.0 (2019)
[M+H]+186.0695
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.58739
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 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 21:31 / Updated at June 12, 2020 16:52