2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate
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Identification
- Generic Name
- 2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate
- DrugBank Accession Number
- DB02573
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 540.4238
Monoisotopic: 540.14821095 - Chemical Formula
- C19H25N8O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibonuclease pancreatic Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (3'->5')-dinucleotides and analogues
- Sub Class
- (3'->5')-dinucleotides
- Direct Parent
- (3'->5')-dinucleotides
- Alternative Parents
- Purine 2'-deoxyribonucleoside monophosphates / Ribonucleoside 3'-phosphates / 6-aminopurines / Pyrimidones / Aminopyrimidines and derivatives / Dialkyl phosphates / N-substituted imidazoles / Imidolactams / Hydropyrimidines / Tetrahydrofurans show 9 more
- Substituents
- (3'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl phosphate show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LYWWDKIADIGKTH-IDMWBNCISA-N
- InChI
- InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid
- SMILES
- [H]N([H])C1=NC(=O)N(C=C1)[C@H]1C[C@H](OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](CO)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448286
- PubChem Substance
- 46508944
- ChemSpider
- 395132
- ChEMBL
- CHEMBL1088749
- ZINC
- ZINC000015894754
- PDBe Ligand
- CPA
- PDB Entries
- 1r5c / 1rpg / 1tq9
Clinical Trials
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
Property Value Source Water Solubility 2.42 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.1 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.8 Chemaxon pKa (Strongest Basic) 4.77 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 242.99 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 121.81 m3·mol-1 Chemaxon Polarizability 49.01 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7948 Blood Brain Barrier + 0.9194 Caco-2 permeable - 0.7191 P-glycoprotein substrate Substrate 0.5081 P-glycoprotein inhibitor I Non-inhibitor 0.8184 P-glycoprotein inhibitor II Non-inhibitor 0.9712 Renal organic cation transporter Non-inhibitor 0.8958 CYP450 2C9 substrate Non-substrate 0.8328 CYP450 2D6 substrate Non-substrate 0.8291 CYP450 3A4 substrate Substrate 0.5396 CYP450 1A2 substrate Non-inhibitor 0.8542 CYP450 2C9 inhibitor Non-inhibitor 0.8447 CYP450 2D6 inhibitor Non-inhibitor 0.9039 CYP450 2C19 inhibitor Non-inhibitor 0.8728 CYP450 3A4 inhibitor Inhibitor 0.5628 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8403 Ames test Non AMES toxic 0.6221 Carcinogenicity Non-carcinogens 0.7616 Biodegradation Not ready biodegradable 0.9887 Rat acute toxicity 2.4349 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9224 hERG inhibition (predictor II) Non-inhibitor 0.6171
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.41493 predictedDeepCCS 1.0 (2019) [M+H]+ 199.25594 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.86174 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRibonuclease pancreatic
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43