4-oxo-nicotinamide-adenine dinucleotide phosphate
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Identification
- Generic Name
- 4-oxo-nicotinamide-adenine dinucleotide phosphate
- DrugBank Accession Number
- DB01753
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 760.4123
Monoisotopic: 760.078191695 - Chemical Formula
- C21H29N7O18P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNADPH-ferredoxin reductase FprA Not Available Mycobacterium tuberculosis - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PIXSDSMVQQICPA-BYJCYCELSA-O
- InChI
- InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1
- IUPAC Name
- (3S)-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-oxo-3,4-dihydro-1lambda5-pyridin-1-ylium
- SMILES
- NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867432
- PubChem Substance
- 46505149
- ChemSpider
- 25057817
- ZINC
- ZINC000263620886
- PDBe Ligand
- ODP
- PDB Entries
- 1lqt / 2c7g
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 logP -9.3 Chemaxon pKa (Strongest Acidic) 0.66 Chemaxon pKa (Strongest Basic) 4.87 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 380.99 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 164.89 m3·mol-1 Chemaxon Polarizability 63.5 Å3 Chemaxon Number of Rings 5 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 - 0.9811 Blood Brain Barrier + 0.7363 Caco-2 permeable - 0.6871 P-glycoprotein substrate Substrate 0.5863 P-glycoprotein inhibitor I Non-inhibitor 0.8358 P-glycoprotein inhibitor II Non-inhibitor 0.8656 Renal organic cation transporter Non-inhibitor 0.9041 CYP450 2C9 substrate Non-substrate 0.7042 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Substrate 0.5074 CYP450 1A2 substrate Non-inhibitor 0.7558 CYP450 2C9 inhibitor Non-inhibitor 0.8825 CYP450 2D6 inhibitor Non-inhibitor 0.8929 CYP450 2C19 inhibitor Non-inhibitor 0.8492 CYP450 3A4 inhibitor Non-inhibitor 0.9006 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9144 Ames test Non AMES toxic 0.7732 Carcinogenicity Non-carcinogens 0.8881 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.8695 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9732 hERG inhibition (predictor II) Non-inhibitor 0.6107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.088 predictedDeepCCS 1.0 (2019) [M+H]+ 203.41339 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.76479 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNADPH-ferredoxin reductase FprA
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- May serve as electron transfer protein and supply electrons to P450 systems.
- Specific Function
- Ferredoxin-nad+ reductase activity
- Gene Name
- fprA
- Uniprot ID
- P9WIQ3
- Uniprot Name
- NADPH-ferredoxin reductase FprA
- Molecular Weight
- 49340.605 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52