Selenazole-4-carboxyamide-adenine dinucleotide
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Identification
- Generic Name
- Selenazole-4-carboxyamide-adenine dinucleotide
- DrugBank Accession Number
- DB03070
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 716.35
Monoisotopic: 717.009993395 - Chemical Formula
- C19H25N7O14P2Se
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AInosine-5'-monophosphate dehydrogenase 2 inhibitorHumans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareEltrombopag The bioavailability of Selenazole-4-carboxyamide-adenine dinucleotide can be decreased when combined with Eltrombopag. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine nucleotide sugars
- Direct Parent
- Purine nucleotide sugars
- Alternative Parents
- Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Pentose phosphates / C-glycosyl compounds / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / 2-heteroaryl carboxamides / Aminopyrimidines and derivatives show 17 more
- Substituents
- 1,3-selenazole / 2-heteroaryl carboxamide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle show 40 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monocarboxylic acid amide, dinucleotide analogue, C-nucleoside phosphate (CHEBI:47669)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SKNBJMQZTZPCPF-QZTLEVGFSA-N
- InChI
- InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- SMILES
- [H]N([H])C(=O)C1=C[Se]C(=N1)[C@]1([H])O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444451
- PubChem Substance
- 46508188
- ChemSpider
- 392381
- ChEMBL
- CHEMBL451855
- PDBe Ligand
- SAE
- PDB Entries
- 1b3o
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 7.05 mg/mL ALOGPS logP -1.4 ALOGPS logP -6.7 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 327.27 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 145.05 m3·mol-1 Chemaxon Polarizability 57.84 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 - 0.7653 Blood Brain Barrier + 0.8227 Caco-2 permeable - 0.7408 P-glycoprotein substrate Non-substrate 0.6304 P-glycoprotein inhibitor I Non-inhibitor 0.8787 P-glycoprotein inhibitor II Non-inhibitor 0.956 Renal organic cation transporter Non-inhibitor 0.9565 CYP450 2C9 substrate Non-substrate 0.8719 CYP450 2D6 substrate Non-substrate 0.8348 CYP450 3A4 substrate Non-substrate 0.5475 CYP450 1A2 substrate Non-inhibitor 0.8917 CYP450 2C9 inhibitor Non-inhibitor 0.9204 CYP450 2D6 inhibitor Non-inhibitor 0.9042 CYP450 2C19 inhibitor Non-inhibitor 0.9102 CYP450 3A4 inhibitor Non-inhibitor 0.8966 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9552 Ames test Non AMES toxic 0.8657 Carcinogenicity Non-carcinogens 0.9122 Biodegradation Not ready biodegradable 0.9769 Rat acute toxicity 2.6879 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9709 hERG inhibition (predictor II) Non-inhibitor 0.7509
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.15868 predictedDeepCCS 1.0 (2019) [M+H]+ 224.0546 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.83333 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInosine-5'-monophosphate dehydrogenase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth (PubMed:7763314, PubMed:7903306). Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism (PubMed:14766016). It may also have a role in the development of malignancy and the growth progression of some tumors
- Specific Function
- DNA binding
- Gene Name
- IMPDH2
- Uniprot ID
- P12268
- Uniprot Name
- Inosine-5'-monophosphate dehydrogenase 2
- Molecular Weight
- 55804.495 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22