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Identification
Name1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct
Accession NumberDB02820  (EXPT03033)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 1026.861
Monoisotopic: 1026.224502512
Chemical FormulaC40H44N12O15P2S
InChI KeyXHBACRZQFHLVAV-LYPPOYJRSA-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-/m1/s1
IUPAC Name
(2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[({[(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)oxolane-3,4-bis(olate)
SMILES
NC(=O)C1=CN(C=C[[email protected]]1N1C=C2C(=N1)N=CN([C@@H](C(=O)N1CCCCCC1)C1=CC=CC=C1)C2=S)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[[email protected]]([[email protected]]([O-])[[email protected]]2[O-])N2C=NC3=C2N=CN=C3N)[[email protected]](O)[[email protected]]1O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
3-hydroxyacyl-CoA dehydrogenase type-2ProteinunknownNot AvailableHumanQ99714 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.595 mg/mLALOGPS
logP1.24ALOGPS
logP-3.8ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-7ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area382.67 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity278.76 m3·mol-1ChemAxon
Polarizability95.7 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
KingdomChemical entities
Super ClassOrganic compounds
ClassNucleosides, nucleotides, and analogues
Sub Class(5'->5')-dinucleotides
Direct Parent(5'->5')-dinucleotides
Alternative Parents
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
  • 6-aminopurine
  • Monosaccharide phosphate
  • N-substituted nicotinamide
  • Organic pyrophosphate
  • Phenylacetamide
  • Pyrazolo[3,4-d]pyrimidine
  • Imidazopyrimidine
  • Purine
  • Pyrazolopyrimidine
  • Dihydropyridine
  • Azepane
  • Aminopyrimidine
  • Pyrimidinethione
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Alkyl phosphate
  • Phosphoric acid ester
  • Hydropyridine
  • Primary aromatic amine
  • Organic phosphoric acid derivative
  • Benzenoid
  • Pyrimidine
  • Imidolactam
  • Monosaccharide
  • Vinylogous amide
  • Thiolactam
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Pyrazole
  • Tertiary carboxylic acid amide
  • Oxolane
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • 1,2-diol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Enamine
  • Organonitrogen compound
  • Alkoxide
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Organic oxide
  • Primary amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Alcohol
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

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'-ends. Catalyzes the beta-oxidation at position 17 of androgens and estrogens and has 3-alpha-hydroxysteroid dehydrogenase activity with androsterone. Catalyzes the third step in the beta-oxidation of fa...
Gene Name:
HSD17B10
Uniprot ID:
Q99714
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 ]
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23