5'-deoxy-5'-piperidin-1-ylthymidine

Identification

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Name
5'-deoxy-5'-piperidin-1-ylthymidine
Accession Number
DB08596
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: 309.3608
Monoisotopic: 309.168856239
Chemical Formula
C15H23N3O4
InChI Key
GMOUOGHZJCSNOZ-YNEHKIRRSA-N
InChI
InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(piperidin-1-ylmethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CN1CCCCC1)N1C=C(C)C(=O)NC1=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot 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
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
25147494
PubChem Substance
99445067
ChemSpider
23335004
BindingDB
50292717
ChEMBL
CHEMBL460910
HET
T3S
PDB Entries
3d8y

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 Solubility25.5 mg/mLALOGPS
logP0.15ALOGPS
logP0.23ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)8.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.11 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.28 m3·mol-1ChemAxon
Polarizability32.59 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier-0.8647
Caco-2 permeable-0.7304
P-glycoprotein substrateSubstrate0.6949
P-glycoprotein inhibitor INon-inhibitor0.6183
P-glycoprotein inhibitor IINon-inhibitor0.7179
Renal organic cation transporterNon-inhibitor0.7671
CYP450 2C9 substrateNon-substrate0.6654
CYP450 2D6 substrateNon-substrate0.8678
CYP450 3A4 substrateSubstrate0.6111
CYP450 1A2 substrateNon-inhibitor0.9789
CYP450 2C9 inhibitorNon-inhibitor0.8436
CYP450 2D6 inhibitorNon-inhibitor0.9004
CYP450 2C19 inhibitorNon-inhibitor0.9195
CYP450 3A4 inhibitorNon-inhibitor0.7589
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8034
Ames testNon AMES toxic0.638
CarcinogenicityNon-carcinogens0.8664
BiodegradationNot ready biodegradable0.8907
Rat acute toxicity2.2719 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6833
hERG inhibition (predictor II)Inhibitor0.5871
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
2',5'-dideoxyribonucleosides
Sub Class
Not Available
Direct Parent
2',5'-dideoxyribonucleosides
Alternative Parents
Pyrimidones / Piperidines / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Trialkylamines / Secondary alcohols / Lactams
show 5 more
Substituents
2',5'-dideoxyribonucleoside / Pyrimidone / Hydropyrimidine / Piperidine / Pyrimidine / Tetrahydrofuran / Heteroaromatic compound / Vinylogous amide / Lactam / Secondary alcohol
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ribonuclease a activity
Specific Function
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
Gene Name
RNASE1
Uniprot ID
P07998
Uniprot Name
Ribonuclease pancreatic
Molecular Weight
17644.125 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on August 02, 2019 08:28