NAV

4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

Identification

Generic Name
4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
DrugBank Accession Number
DB08295
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 309.2946
Monoisotopic: 309.108661286
Chemical Formula
C14H17N2O6
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
UIg heavy chain V-I region NDNot AvailableHumans
UIg lambda chain V region 4ANot 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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Nitrophenols
Direct Parent
Nitrophenols
Alternative Parents
Phenylacetamides / Nitro fatty acids / Nitrobenzenes / Medium-chain fatty acids / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Hydroxy fatty acids / Secondary carboxylic acid amides / Carboxylic acid salts / Carboxylic acids
show 9 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Fatty acid / Fatty acyl
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
carboxylic acid anion (CHEBI:44515)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XAYGJFACOIKJCT-UHFFFAOYSA-M
InChI
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1
IUPAC Name
6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate
SMILES
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
3256859
PubChem Substance
99444766
ChemSpider
2506890
ChEBI
44515
PDBe Ligand
NPC
PDB Entries
1a6v

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 Solubility0.0908 mg/mLALOGPS
logP1.74ALOGPS
logP1.56Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.46Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area132.6 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity87.96 m3·mol-1Chemaxon
Polarizability30.1 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7471
Blood Brain Barrier+0.6938
Caco-2 permeable-0.6151
P-glycoprotein substrateNon-substrate0.5734
P-glycoprotein inhibitor INon-inhibitor0.8872
P-glycoprotein inhibitor IINon-inhibitor0.8687
Renal organic cation transporterNon-inhibitor0.9028
CYP450 2C9 substrateNon-substrate0.7818
CYP450 2D6 substrateNon-substrate0.8405
CYP450 3A4 substrateNon-substrate0.5174
CYP450 1A2 substrateNon-inhibitor0.6788
CYP450 2C9 inhibitorNon-inhibitor0.8107
CYP450 2D6 inhibitorNon-inhibitor0.8566
CYP450 2C19 inhibitorNon-inhibitor0.6308
CYP450 3A4 inhibitorNon-inhibitor0.9244
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8507
Ames testAMES toxic0.5174
CarcinogenicityNon-carcinogens0.8358
BiodegradationReady biodegradable0.5707
Rat acute toxicity2.6339 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7376
hERG inhibition (predictor II)Non-inhibitor0.7873
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]-166.39955
predicted
DeepCCS 1.0 (2019)
[M+H]+169.66875
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.88339
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig heavy chain V-I region ND
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
V region of the variable domain of immunoglobulin heavy chains that participates in the antigen recognition (PubMed:24600447). Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:22158414, PubMed:20176268). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:20176268, PubMed:17576170).
Specific Function
Antigen binding
Gene Name
IGHV1-2
Uniprot ID
P23083
Uniprot Name
Immunoglobulin heavy variable 1-2
Molecular Weight
13084.78 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. Ig lambda chain V region 4A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Antigen binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P04211
Uniprot Name
Ig lambda chain V region 4A
Molecular Weight
12379.85 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 21:30 / Updated at June 12, 2020 16:52