2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate
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Identification
- Generic Name
- 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate
- DrugBank Accession Number
- DB03361
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 468.359
Monoisotopic: 468.063357414 - Chemical Formula
- C14H22N4O8P2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetolactate synthase, catabolic Not Available Klebsiella pneumoniae - 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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic pyrophosphates
- Direct Parent
- Organic pyrophosphates
- Alternative Parents
- Secondary alkylarylamines / Monoalkyl phosphates / Pyrimidines and pyrimidine derivatives / Imidolactams / Thiazolines / Heteroaromatic compounds / Thioenol ethers / Secondary alcohols / Enamines / Azacyclic compounds show 3 more
- Substituents
- Alcohol / Alkyl phosphate / Amine / Aromatic heteropolycyclic compound / Azacycle / Enamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Meta-thiazoline show 15 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
- UQFVHIGKDHNMJT-XPTSAGLGSA-N
- InChI
- InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
- IUPAC Name
- {[hydroxy({2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid
- SMILES
- [H][C@@](C)(O)[C@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S2
References
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 2.87 mg/mL ALOGPS logP 0.36 ALOGPS logP -3.1 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) -2.8 Chemaxon pKa (Strongest Basic) 7.44 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 174.57 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 110.35 m3·mol-1 Chemaxon Polarizability 42.33 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9768 Blood Brain Barrier + 0.5751 Caco-2 permeable - 0.6039 P-glycoprotein substrate Substrate 0.7951 P-glycoprotein inhibitor I Non-inhibitor 0.5163 P-glycoprotein inhibitor II Non-inhibitor 0.7724 Renal organic cation transporter Non-inhibitor 0.8201 CYP450 2C9 substrate Non-substrate 0.6978 CYP450 2D6 substrate Non-substrate 0.7953 CYP450 3A4 substrate Substrate 0.5197 CYP450 1A2 substrate Non-inhibitor 0.6506 CYP450 2C9 inhibitor Non-inhibitor 0.6633 CYP450 2D6 inhibitor Non-inhibitor 0.842 CYP450 2C19 inhibitor Non-inhibitor 0.6478 CYP450 3A4 inhibitor Non-inhibitor 0.9128 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6069 Ames test Non AMES toxic 0.6041 Carcinogenicity Non-carcinogens 0.9067 Biodegradation Not ready biodegradable 0.9936 Rat acute toxicity 2.6729 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7194 hERG inhibition (predictor II) Non-inhibitor 0.5131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0001900000-e40b9fa32071b219a8a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0009100000-77a39b99104e62e73171 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-ff8ed26a961aaf309db8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0059000000-c849007100f868ba5a44 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mk-7009500000-c7605b765aefe2e7c4ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9026200000-f692ad052309ffa7244a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.19852 predictedDeepCCS 1.0 (2019) [M+H]+ 182.55652 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.64967 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcetolactate synthase, catabolic
- Kind
- Protein
- Organism
- Klebsiella pneumoniae
- Pharmacological action
- Unknown
- General Function
- Thiamine pyrophosphate binding
- Specific Function
- Not Available
- Gene Name
- budB
- Uniprot ID
- P27696
- Uniprot Name
- Acetolactate synthase, catabolic
- Molecular Weight
- 60337.52 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52