NAV

N-Hydroxy-4-phosphonobutanamide

Identification

Generic Name
N-Hydroxy-4-phosphonobutanamide
DrugBank Accession Number
DB01695
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 183.1
Monoisotopic: 183.029659424
Chemical Formula
C4H10NO5P
Synonyms
  • 4PBH
  • N-hydroxy-4-phosphono-butanamide
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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
UTriosephosphate isomeraseNot 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6Y7ZLE6WCN
CAS number
146086-80-8
InChI Key
AKXSFRVADDCWTF-UHFFFAOYSA-N
InChI
InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)
IUPAC Name
[3-(hydroxycarbamoyl)propyl]phosphonic acid
SMILES
ONC(=O)CCCP(O)(O)=O

References

General References
Not Available
PubChem Compound
4469994
PubChem Substance
46504877
ChemSpider
112686
BindingDB
50379999
ChEMBL
CHEMBL1161784
PDBe Ligand
4PB
PDB Entries
1tsi

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 Solubility17.4 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.1Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)1.81Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area106.86 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity36.43 m3·mol-1Chemaxon
Polarizability15.11 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9127
Blood Brain Barrier+0.9795
Caco-2 permeable-0.701
P-glycoprotein substrateNon-substrate0.8065
P-glycoprotein inhibitor INon-inhibitor0.9333
P-glycoprotein inhibitor IINon-inhibitor0.9556
Renal organic cation transporterNon-inhibitor0.9419
CYP450 2C9 substrateNon-substrate0.8341
CYP450 2D6 substrateNon-substrate0.8126
CYP450 3A4 substrateNon-substrate0.5574
CYP450 1A2 substrateNon-inhibitor0.7353
CYP450 2C9 inhibitorNon-inhibitor0.8849
CYP450 2D6 inhibitorNon-inhibitor0.9166
CYP450 2C19 inhibitorNon-inhibitor0.8562
CYP450 3A4 inhibitorNon-inhibitor0.943
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9847
Ames testAMES toxic0.5912
CarcinogenicityNon-carcinogens0.7374
BiodegradationReady biodegradable0.7542
Rat acute toxicity2.1790 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9692
hERG inhibition (predictor II)Non-inhibitor0.9266
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0900000000-2c2457b2568686f4882c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-0501558b2f8d0341aa33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9300000000-96318688983e9362b8b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-9500000000-e299e9aab21ff8ccfb84
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9000000000-6b1e079c5e4d76e9544f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-3d0c4e0e3f1840e44d79
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]-142.565873
predicted
DarkChem Lite v0.1.0
[M+H]+143.103673
predicted
DarkChem Lite v0.1.0
[M+Na]+142.990873
predicted
DarkChem Lite v0.1.0

Targets

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Details1. Triosephosphate isomerase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Not Available
Gene Name
TPI1
Uniprot ID
P60174
Uniprot Name
Triosephosphate isomerase
Molecular Weight
30790.785 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at December 11, 2021 01:26