S-Adenosyl-1,8-Diamino-3-Thiooctane
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Identification
- Generic Name
- S-Adenosyl-1,8-Diamino-3-Thiooctane
- DrugBank Accession Number
- DB02844
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 423.533
Monoisotopic: 423.205258519 - Chemical Formula
- C18H29N7O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USpermidine synthase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 76426-40-9
- InChI Key
- SUUGLGYBZXSJAA-SCFUHWHPSA-N
- InChI
- InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(1,8-diaminooct-2-en-3-yl)sulfanyl]methyl}oxolane-3,4-diol
- SMILES
- [H][C@]1(CSC(CCCCCN)=CCN)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
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 0.674 mg/mL ALOGPS logP -0.09 ALOGPS logP -1 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 12.47 Chemaxon pKa (Strongest Basic) 10.3 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 171.35 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 114.71 m3·mol-1 Chemaxon Polarizability 45.73 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 + 0.9961 Blood Brain Barrier + 0.8125 Caco-2 permeable - 0.7058 P-glycoprotein substrate Substrate 0.6052 P-glycoprotein inhibitor I Non-inhibitor 0.9046 P-glycoprotein inhibitor II Non-inhibitor 0.9877 Renal organic cation transporter Non-inhibitor 0.8682 CYP450 2C9 substrate Non-substrate 0.8564 CYP450 2D6 substrate Non-substrate 0.7631 CYP450 3A4 substrate Non-substrate 0.5463 CYP450 1A2 substrate Non-inhibitor 0.8088 CYP450 2C9 inhibitor Non-inhibitor 0.8273 CYP450 2D6 inhibitor Non-inhibitor 0.9079 CYP450 2C19 inhibitor Non-inhibitor 0.8118 CYP450 3A4 inhibitor Non-inhibitor 0.7221 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8611 Ames test AMES toxic 0.5339 Carcinogenicity Non-carcinogens 0.8612 Biodegradation Not ready biodegradable 0.9969 Rat acute toxicity 2.3581 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9157 hERG inhibition (predictor II) Non-inhibitor 0.7019
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0003900000-526318baa38ac5cbcb8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0100900000-5e17642acc6301c634d7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-059f-0629600000-c6a99e612c959d269bac Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0912100000-9c9bd944080deac98fdd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ei-0923100000-5c43117f1b2ec009d967 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0901000000-6ffcc8917ec1fdf2f119 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]- 191.53304 predictedDeepCCS 1.0 (2019) [M+H]+ 193.92859 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.02802 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSpermidine synthase
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Thermospermine synthase activity
- Specific Function
- Catalyzes the irreversible transfer of a propylamine group from the amino donor S-adenosylmethioninamine (decarboxy-AdoMet) to putrescine (1,4-diaminobutane) to yield spermidine. It has lower affin...
- Gene Name
- speE
- Uniprot ID
- Q9WZC2
- Uniprot Name
- Polyamine aminopropyltransferase
- Molecular Weight
- 34141.845 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52