Identification
- Generic Name
- N-Hydroxy-4-phosphonobutanamide
- DrugBank Accession Number
- DB01695
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Hydroxy-4-phosphonobutanamide (DB01695)
- Weight
- Average: 183.1
Monoisotopic: 183.029659424 - Chemical Formula
- C4H10NO5P
- Synonyms
- 4PBH
- N-hydroxy-4-phosphono-butanamide
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTriosephosphate isomerase Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PDB Entries
- 1tsi
Clinical Trials
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 17.4 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.1 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 106.86 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 36.43 m3·mol-1 Chemaxon Polarizability 15.11 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9127 Blood Brain Barrier + 0.9795 Caco-2 permeable - 0.701 P-glycoprotein substrate Non-substrate 0.8065 P-glycoprotein inhibitor I Non-inhibitor 0.9333 P-glycoprotein inhibitor II Non-inhibitor 0.9556 Renal organic cation transporter Non-inhibitor 0.9419 CYP450 2C9 substrate Non-substrate 0.8341 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Non-substrate 0.5574 CYP450 1A2 substrate Non-inhibitor 0.7353 CYP450 2C9 inhibitor Non-inhibitor 0.8849 CYP450 2D6 inhibitor Non-inhibitor 0.9166 CYP450 2C19 inhibitor Non-inhibitor 0.8562 CYP450 3A4 inhibitor Non-inhibitor 0.943 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9847 Ames test AMES toxic 0.5912 Carcinogenicity Non-carcinogens 0.7374 Biodegradation Ready biodegradable 0.7542 Rat acute toxicity 2.1790 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9692 hERG inhibition (predictor II) Non-inhibitor 0.9266
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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