1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

Identification

Name
1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct
Accession Number
DB02820  (EXPT03033)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 1026.861
Monoisotopic: 1026.224502512
Chemical Formula
C40H44N12O15P2S
InChI Key
XHBACRZQFHLVAV-LFFSAXSQSA-L
InChI
InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1
IUPAC Name
(4S)-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dioxidooxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-{5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-1,4-dihydropyridine-3-carboximidate
SMILES
[H][[email protected]@](N1C=NC2=NN(C=C2C1=S)[[email protected]@]1([H])C=CN(C=C1C([O-])=N)[[email protected]]1([H])O[[email protected]]([H])(COP([O-])(=O)OP(O)(=O)OC[[email protected]@]2([H])O[[email protected]@]([H])(N3C=NC4=C(N)N=CN=C34)[[email protected]]([H])([O-])[[email protected]]2([H])[O-])[[email protected]@]([H])(O)[[email protected]@]1([H])O)(C(=O)N1CCCCCC1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U3-hydroxyacyl-CoA dehydrogenase type-2Not AvailableHuman
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
131704220
PubChem Substance
46505535
ChemSpider
4451421
HET
TDT
PDB Entries
1u7t

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 Solubility0.349 mg/mLALOGPS
logP1.49ALOGPS
logP-3.6ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)7.56ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area383.66 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity301.37 m3·mol-1ChemAxon
Polarizability97.42 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8349
Blood Brain Barrier-0.5872
Caco-2 permeable-0.6147
P-glycoprotein substrateSubstrate0.7756
P-glycoprotein inhibitor INon-inhibitor0.556
P-glycoprotein inhibitor IINon-inhibitor0.906
Renal organic cation transporterNon-inhibitor0.821
CYP450 2C9 substrateNon-substrate0.846
CYP450 2D6 substrateNon-substrate0.7959
CYP450 3A4 substrateSubstrate0.5881
CYP450 1A2 substrateNon-inhibitor0.7428
CYP450 2C9 inhibitorNon-inhibitor0.7063
CYP450 2D6 inhibitorNon-inhibitor0.8528
CYP450 2C19 inhibitorNon-inhibitor0.7272
CYP450 3A4 inhibitorNon-inhibitor0.5656
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.775
Ames testNon AMES toxic0.5747
CarcinogenicityNon-carcinogens0.8298
BiodegradationNot ready biodegradable0.9723
Rat acute toxicity2.5952 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8721
hERG inhibition (predictor II)Inhibitor0.6525
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

Description
This compound belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
(5'->5')-dinucleotides
Sub Class
Not Available
Direct Parent
(5'->5')-dinucleotides
Alternative Parents
Purine nucleotide sugars / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / N-substituted nicotinamides / Organic pyrophosphates / Phenylacetamides
show 29 more
Substituents
(5'->5')-dinucleotide / Purine nucleotide sugar / Purine ribonucleoside diphosphate / Purine ribonucleoside monophosphate / Nicotinamide-nucleotide / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Organic pyrophosphate
show 54 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrazolopyrimidine, azepanes (CHEBI:45941)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Testosterone dehydrogenase [nad(p)] activity
Specific Function
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-en...
Gene Name
HSD17B10
Uniprot ID
Q99714
Uniprot Name
3-hydroxyacyl-CoA dehydrogenase type-2
Molecular Weight
26922.87 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 December 01, 2017 15:03