BIOTINOL-5-AMP
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Identification
- Generic Name
- BIOTINOL-5-AMP
- DrugBank Accession Number
- DB04651
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 559.533
Monoisotopic: 559.161418173 - Chemical Formula
- C20H30N7O8PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional protein BirA Not Available Escherichia coli (strain K12) - 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 monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Thienoimidazolidines / Aminopyrimidines and derivatives / Dialkyl phosphates / N-substituted imidazoles / Imidolactams / Imidazolidinones show 15 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonic acid derivative show 39 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purine ribonucleoside 5'-monophosphate, thienoimidazole (CHEBI:41332)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KBOGUFFJCBPJEH-SQGSUPJISA-N
- InChI
- InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
- IUPAC Name
- ({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102809
- PubChem Substance
- 46504526
- ChemSpider
- 4810310
- BindingDB
- 50039492
- ChEMBL
- CHEMBL1231498
- ZINC
- ZINC000014881284
- PDBe Ligand
- BTX
- PDB Entries
- 2e41 / 2ewn / 4dq2 / 4wf2
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 1.9 mg/mL ALOGPS logP -1 ALOGPS logP -3.1 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.91 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 216.2 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 130.6 m3·mol-1 Chemaxon Polarizability 53.97 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 - 0.7024 Blood Brain Barrier + 0.6659 Caco-2 permeable - 0.7165 P-glycoprotein substrate Substrate 0.5919 P-glycoprotein inhibitor I Non-inhibitor 0.823 P-glycoprotein inhibitor II Non-inhibitor 0.9933 Renal organic cation transporter Non-inhibitor 0.9314 CYP450 2C9 substrate Non-substrate 0.7653 CYP450 2D6 substrate Non-substrate 0.8094 CYP450 3A4 substrate Non-substrate 0.5211 CYP450 1A2 substrate Non-inhibitor 0.8119 CYP450 2C9 inhibitor Non-inhibitor 0.8364 CYP450 2D6 inhibitor Non-inhibitor 0.8901 CYP450 2C19 inhibitor Non-inhibitor 0.8199 CYP450 3A4 inhibitor Non-inhibitor 0.7086 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9301 Ames test Non AMES toxic 0.6548 Carcinogenicity Non-carcinogens 0.8765 Biodegradation Not ready biodegradable 0.9753 Rat acute toxicity 2.5023 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9564 hERG inhibition (predictor II) Non-inhibitor 0.6164
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.35442 predictedDeepCCS 1.0 (2019) [M+H]+ 220.24983 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.02776 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBifunctional protein BirA
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Dna binding
- Specific Function
- Acts both as a biotin--[acetyl-CoA-carboxylase] ligase and a biotin-operon repressor. In the presence of ATP, BirA activates biotin to form the BirA-biotinyl-5'-adenylate (BirA-bio-5'-AMP or holoBi...
- Gene Name
- birA
- Uniprot ID
- P06709
- Uniprot Name
- Bifunctional ligase/repressor BirA
- Molecular Weight
- 35311.67 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52