Nicotinamide 8-bromo-adenine dinucleotide phosphate
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Identification
- Generic Name
- Nicotinamide 8-bromo-adenine dinucleotide phosphate
- DrugBank Accession Number
- DB03962
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 822.301
Monoisotopic: 820.985964656 - Chemical Formula
- C21H27BrN7O17P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6-phosphogluconate dehydrogenase, decarboxylating 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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine nucleotide sugars / Purine ribonucleoside 2',5'-bisphosphates / Purine ribonucleoside diphosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / Nicotinamides show 20 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide show 48 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
- MDKMTCCUJSRQGW-NAJQWHGHSA-N
- InChI
- InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
- IUPAC Name
- 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
- SMILES
- [H]N([H])C(=O)C1=C[N+](=CC=C1)[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(Br)=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pgn
Clinical Trials
- Clinical Trials
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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 4.28 mg/mL ALOGPS logP -0.4 ALOGPS logP -9.2 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.65 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 367.62 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 159.37 m3·mol-1 Chemaxon Polarizability 63.91 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 - 0.9755 Blood Brain Barrier + 0.7604 Caco-2 permeable - 0.6893 P-glycoprotein substrate Non-substrate 0.5297 P-glycoprotein inhibitor I Non-inhibitor 0.8759 P-glycoprotein inhibitor II Non-inhibitor 0.9187 Renal organic cation transporter Non-inhibitor 0.9236 CYP450 2C9 substrate Non-substrate 0.8455 CYP450 2D6 substrate Non-substrate 0.8266 CYP450 3A4 substrate Non-substrate 0.5213 CYP450 1A2 substrate Non-inhibitor 0.7235 CYP450 2C9 inhibitor Non-inhibitor 0.8682 CYP450 2D6 inhibitor Non-inhibitor 0.8539 CYP450 2C19 inhibitor Non-inhibitor 0.8494 CYP450 3A4 inhibitor Non-inhibitor 0.7787 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8089 Ames test Non AMES toxic 0.7702 Carcinogenicity Non-carcinogens 0.8761 Biodegradation Not ready biodegradable 0.9922 Rat acute toxicity 2.6574 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9836 hERG inhibition (predictor II) Non-inhibitor 0.5562
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.31598 predictedDeepCCS 1.0 (2019) [M+H]+ 228.21138 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.00282 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative decarboxylation of 6-phosphogluconate to ribulose 5-phosphate and CO(2), with concomitant reduction of NADP to NADPH
- Specific Function
- NADP binding
- Gene Name
- PGD
- Uniprot ID
- P52209
- Uniprot Name
- 6-phosphogluconate dehydrogenase, decarboxylating
- Molecular Weight
- 53139.56 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