N-sulfo-flavin mononucleotide
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-sulfo-flavin mononucleotide
- DrugBank Accession Number
- DB02164
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 536.407
Monoisotopic: 536.061429358 - Chemical Formula
- C17H21N4O12PS
- Synonyms
- Not Available
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-Hydroxyacid oxidase 1 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Flavin nucleotides
- Sub Class
- Not Available
- Direct Parent
- Flavin nucleotides
- Alternative Parents
- Flavins / Quinoxalines / Pyrimidones / Monoalkyl phosphates / Pyrazinium compounds / Pyrazines / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols show 8 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Flavin / Flavin nucleotide / Heteroaromatic compound / Hydrocarbon derivative / Isoalloxazine show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZLPUGFBBLGQWBS-SCRDCRAPSA-N
- InChI
- InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1
- IUPAC Name
- 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-5-ium-5-sulfonate
- SMILES
- [H]N1C(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=C(C=C(C)C(C)=C3)[N+](=C2C1=O)S([O-])(=O)=O
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 2.63 mg/mL ALOGPS logP 0.19 ALOGPS logP -2.9 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) -2.4 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 249.43 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 115.01 m3·mol-1 Chemaxon Polarizability 47.59 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9493 Blood Brain Barrier - 0.7339 Caco-2 permeable - 0.6349 P-glycoprotein substrate Substrate 0.6513 P-glycoprotein inhibitor I Non-inhibitor 0.6971 P-glycoprotein inhibitor II Non-inhibitor 0.8682 Renal organic cation transporter Non-inhibitor 0.9228 CYP450 2C9 substrate Non-substrate 0.6617 CYP450 2D6 substrate Non-substrate 0.7981 CYP450 3A4 substrate Non-substrate 0.5353 CYP450 1A2 substrate Non-inhibitor 0.7502 CYP450 2C9 inhibitor Non-inhibitor 0.7415 CYP450 2D6 inhibitor Non-inhibitor 0.8698 CYP450 2C19 inhibitor Non-inhibitor 0.7245 CYP450 3A4 inhibitor Non-inhibitor 0.5771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9064 Ames test Non AMES toxic 0.6016 Carcinogenicity Carcinogens 0.5344 Biodegradation Not ready biodegradable 0.7784 Rat acute toxicity 2.5331 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9519 hERG inhibition (predictor II) Inhibitor 0.5698
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.54005 predictedDeepCCS 1.0 (2019) [M+H]+ 209.43546 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.214 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. Details2-Hydroxyacid oxidase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Broad substrate specificity (S)-2-hydroxy-acid oxidase that preferentially oxidizes glycolate (PubMed:10777549, PubMed:10978532, PubMed:17669354, PubMed:18215067). The glyoxylate produced by the oxidation of glycolate can then be utilized by alanine-glyoxylate aminotransferase for the peroxisomal synthesis of glycine; this pathway appears to be an important step for the detoxification of glyoxylate which, if allowed to accumulate, may be metabolized to oxalate with formation of kidney stones (PubMed:10978532, PubMed:17669354). Can also catalyze the oxidation of glyoxylate, and long chain hydroxyacids such as 2-hydroxyhexadecanoate and 2-hydroxyoctanoate, albeit with much lower catalytic efficiency (PubMed:10777549, PubMed:17669354, PubMed:18215067). Active in vitro with the artificial electron acceptor 2,6-dichlorophenolindophenol (DCIP), but O2 is believed to be the physiological electron acceptor, leading to the production of H2O2 (PubMed:10777549, PubMed:10978532, PubMed:17669354, PubMed:18215067). Is not active on L-lactate and 2-hydroxybutanoate (PubMed:10777549).
- Specific Function
- (S)-2-hydroxy-acid oxidase activity
- Gene Name
- HAO1
- Uniprot ID
- Q9UJM8
- Uniprot Name
- 2-Hydroxyacid oxidase 1
- Molecular Weight
- 40923.945 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 June 12, 2020 16:52