S-Adenosyl-1,8-Diamino-3-Thiooctane

Identification

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Name
S-Adenosyl-1,8-Diamino-3-Thiooctane
Accession Number
DB02844  (EXPT00386)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
76426-40-9
Weight
Average: 423.533
Monoisotopic: 423.205258519
Chemical Formula
C18H29N7O3S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USpermidine synthaseNot AvailableThermotoga 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
49866597
PubChem Substance
46508172
ChemSpider
26326053
BindingDB
50095450
HET
AAT
PDB Entries
1jq3 / 2i7c

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.674 mg/mLALOGPS
logP-0.09ALOGPS
logP-1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.47ChemAxon
pKa (Strongest Basic)10.3ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area171.35 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity114.71 m3·mol-1ChemAxon
Polarizability45.71 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.8125
Caco-2 permeable-0.7058
P-glycoprotein substrateSubstrate0.6052
P-glycoprotein inhibitor INon-inhibitor0.9046
P-glycoprotein inhibitor IINon-inhibitor0.9877
Renal organic cation transporterNon-inhibitor0.8682
CYP450 2C9 substrateNon-substrate0.8564
CYP450 2D6 substrateNon-substrate0.7631
CYP450 3A4 substrateNon-substrate0.5463
CYP450 1A2 substrateNon-inhibitor0.8088
CYP450 2C9 inhibitorNon-inhibitor0.8273
CYP450 2D6 inhibitorNon-inhibitor0.9079
CYP450 2C19 inhibitorNon-inhibitor0.8118
CYP450 3A4 inhibitorNon-inhibitor0.7221
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8611
Ames testAMES toxic0.5339
CarcinogenicityNon-carcinogens0.8612
BiodegradationNot ready biodegradable0.9969
Rat acute toxicity2.3581 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9157
hERG inhibition (predictor II)Non-inhibitor0.7019
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:40