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

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: XVVZSEXTAACTPS-UHFFFAOYSA-M
InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
IUPAC Name: 4-nitrophenyl (4-carboxybutyl)phosphonate
SMILES: OC(=O)CCCC[P@]([O-])(=O)OC1=CC=C(C=C1)[N+]([O-])=O

References

General References

Not Available

External Links

PubChem Compound: 3256861
PubChem Substance: 99444767
ChemSpider: 2506892
ChEBI: 44480
PDBe Ligand: NPE

PDB Entries

1aj7 / 1gaf

Clinical Trials

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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

Property	Value	Source
Water Solubility	0.987 mg/mL	ALOGPS
logP	1.51	ALOGPS
logP	1.39	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.8	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	129.8 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	66.9 m³·mol^-1	Chemaxon
Polarizability	26.94 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.5145
Blood Brain Barrier	+	0.8625
Caco-2 permeable	-	0.5907
P-glycoprotein substrate	Non-substrate	0.71
P-glycoprotein inhibitor I	Non-inhibitor	0.6771
P-glycoprotein inhibitor II	Non-inhibitor	0.8691
Renal organic cation transporter	Non-inhibitor	0.8884
CYP450 2C9 substrate	Non-substrate	0.7789
CYP450 2D6 substrate	Non-substrate	0.7963
CYP450 3A4 substrate	Substrate	0.565
CYP450 1A2 substrate	Non-inhibitor	0.5901
CYP450 2C9 inhibitor	Non-inhibitor	0.7454
CYP450 2D6 inhibitor	Non-inhibitor	0.8662
CYP450 2C19 inhibitor	Non-inhibitor	0.7099
CYP450 3A4 inhibitor	Non-inhibitor	0.9097
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.8607
Ames test	AMES toxic	0.685
Carcinogenicity	Non-carcinogens	0.7924
Biodegradation	Ready biodegradable	0.6394
Rat acute toxicity	3.0039 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Strong inhibitor	0.5312
hERG inhibition (predictor II)	Non-inhibitor	0.8032

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.69778	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.05582	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.44632	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Immunoglobulin heavy constant gamma 1

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Constant region of immunoglobulin heavy chains. 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:20176268, PubMed:22158414). 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:17576170, PubMed:20176268). Mediates IgG effector functions on monocytes triggering ADCC of virus-infected cells
Specific Function: antigen binding
Gene Name: IGHG1
Uniprot ID: P01857
Uniprot Name: Immunoglobulin heavy constant gamma 1
Molecular Weight: 43911.6 Da

References

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

5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

Identification

Structure for 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID (DB08296)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References