N-sulfo-flavin mononucleotide

Identification

Name
N-sulfo-flavin mononucleotide
Accession Number
DB02164
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 536.407
Monoisotopic: 536.061429358
Chemical Formula
C17H21N4O12PS
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHydroxyacid oxidase 1Not 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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

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

General References
Not Available
PubChem Compound
5288230
PubChem Substance
46506833
ChemSpider
4450433
PDBe Ligand
FNS
PDB Entries
1qcw / 1szg

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 Solubility2.63 mg/mLALOGPS
logP0.19ALOGPS
logP-2.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area249.43 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity115.01 m3·mol-1ChemAxon
Polarizability47.59 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9493
Blood Brain Barrier-0.7339
Caco-2 permeable-0.6349
P-glycoprotein substrateSubstrate0.6513
P-glycoprotein inhibitor INon-inhibitor0.6971
P-glycoprotein inhibitor IINon-inhibitor0.8682
Renal organic cation transporterNon-inhibitor0.9228
CYP450 2C9 substrateNon-substrate0.6617
CYP450 2D6 substrateNon-substrate0.7981
CYP450 3A4 substrateNon-substrate0.5353
CYP450 1A2 substrateNon-inhibitor0.7502
CYP450 2C9 inhibitorNon-inhibitor0.7415
CYP450 2D6 inhibitorNon-inhibitor0.8698
CYP450 2C19 inhibitorNon-inhibitor0.7245
CYP450 3A4 inhibitorNon-inhibitor0.5771
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9064
Ames testNon AMES toxic0.6016
CarcinogenicityCarcinogens 0.5344
BiodegradationNot ready biodegradable0.7784
Rat acute toxicity2.5331 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9519
hERG inhibition (predictor II)Inhibitor0.5698
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Very-long-chain-(s)-2-hydroxy-acid oxidase activity
Specific Function
Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids, with high activity towards 2-hydroxy palmitate and 2-hydroxy octano...
Gene Name
HAO1
Uniprot ID
Q9UJM8
Uniprot Name
Hydroxyacid oxidase 1
Molecular Weight
40923.945 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52