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

Identification

Generic Name
1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct
DrugBank Accession Number
DB02820
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 1026.861
Monoisotopic: 1026.224502512
Chemical Formula
C40H44N12O15P2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-hydroxyacyl-CoA dehydrogenase type-2Not AvailableHumans
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
Adverseeffects
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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 (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
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Substituents
(5'->5')-dinucleotide / 1,2-diol / 6-aminopurine / Alcohol / Alkoxide / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound
show 54 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrazolopyrimidine, azepanes (CHEBI:45941)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@@](N1C=NC2=NN(C=C2C1=S)[C@@]1([H])C=CN(C=C1C([O-])=N)[C@]1([H])O[C@]([H])(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])([O-])[C@]2([H])[O-])[C@@]([H])(O)[C@@]1([H])O)(C(=O)N1CCCCCC1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
131704220
PubChem Substance
46505535
ChemSpider
4451421
PDBe Ligand
TDT
PDB Entries
1u7t

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52