8-Bromoadenosine-5'-Diphosphate
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Identification
- Generic Name
- 8-Bromoadenosine-5'-Diphosphate
- DrugBank Accession Number
- DB04554
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 506.097
Monoisotopic: 504.939927364 - Chemical Formula
- C10H14BrN5O10P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-adenosylmethionine synthase Not Available Shigella flexneri - 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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / Aryl bromides / Imidolactams show 12 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle show 35 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
- KVVVTFSHHQCHNZ-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- [({[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C(Br)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447236
- PubChem Substance
- 46508153
- ChemSpider
- 394387
- ChEMBL
- CHEMBL1230795
- ZINC
- ZINC000013548110
- PDBe Ligand
- ABP
- PDB Entries
- 1mxc
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 2.76 mg/mL ALOGPS logP -1 ALOGPS logP -3 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 3.93 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 232.6 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 92.57 m3·mol-1 Chemaxon Polarizability 37.74 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 - 0.9078 Blood Brain Barrier + 0.8077 Caco-2 permeable - 0.7096 P-glycoprotein substrate Non-substrate 0.6499 P-glycoprotein inhibitor I Non-inhibitor 0.8794 P-glycoprotein inhibitor II Non-inhibitor 0.956 Renal organic cation transporter Non-inhibitor 0.9513 CYP450 2C9 substrate Non-substrate 0.8597 CYP450 2D6 substrate Non-substrate 0.8279 CYP450 3A4 substrate Non-substrate 0.5566 CYP450 1A2 substrate Non-inhibitor 0.7165 CYP450 2C9 inhibitor Non-inhibitor 0.8994 CYP450 2D6 inhibitor Non-inhibitor 0.8217 CYP450 2C19 inhibitor Non-inhibitor 0.8891 CYP450 3A4 inhibitor Non-inhibitor 0.882 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9162 Ames test Non AMES toxic 0.8118 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.4905 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9817 hERG inhibition (predictor II) Non-inhibitor 0.7331
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.01515 predictedDeepCCS 1.0 (2019) [M+H]+ 164.4107 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.25558 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsS-adenosylmethionine synthase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Methionine adenosyltransferase activity
- Specific Function
- Catalyzes the formation of S-adenosylmethionine from methionine and ATP. The overall synthetic reaction is composed of two sequential steps, AdoMet formation and the subsequent tripolyphosphate hyd...
- Gene Name
- metK
- Uniprot ID
- P0A820
- Uniprot Name
- S-adenosylmethionine synthase
- Molecular Weight
- 41951.285 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52