6-Chloropurine Riboside, 5'-Monophosphate
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Identification
- Generic Name
- 6-Chloropurine Riboside, 5'-Monophosphate
- DrugBank Accession Number
- DB03948
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 367.66
Monoisotopic: 367.021038009 - Chemical Formula
- C10H13ClN4O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AAmidophosphoribosyltransferase inhibitorHumans AInosine-5'-monophosphate dehydrogenase 2 inhibitorHumans UInosine-5'-monophosphate dehydrogenase 1 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ALOBOMYIOYNCBS-KQYNXXCUSA-O
- InChI
- InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- 6-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-1-ium
- SMILES
- [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(Cl)[NH+]=CN=C23)[C@]([H])(O)[C@]1([H])O
References
Clinical Trials
- Clinical Trials
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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 1.87 mg/mL ALOGPS logP -0.89 ALOGPS logP -1.5 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.29 Chemaxon pKa (Strongest Basic) 0.35 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 74.49 m3·mol-1 Chemaxon Polarizability 31.03 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9335 Blood Brain Barrier + 0.7801 Caco-2 permeable - 0.6954 P-glycoprotein substrate Non-substrate 0.691 P-glycoprotein inhibitor I Non-inhibitor 0.934 P-glycoprotein inhibitor II Non-inhibitor 0.9308 Renal organic cation transporter Non-inhibitor 0.9367 CYP450 2C9 substrate Non-substrate 0.797 CYP450 2D6 substrate Non-substrate 0.8235 CYP450 3A4 substrate Substrate 0.517 CYP450 1A2 substrate Non-inhibitor 0.7102 CYP450 2C9 inhibitor Non-inhibitor 0.8814 CYP450 2D6 inhibitor Non-inhibitor 0.8607 CYP450 2C19 inhibitor Non-inhibitor 0.8501 CYP450 3A4 inhibitor Non-inhibitor 0.9113 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.903 Ames test Non AMES toxic 0.7703 Carcinogenicity Non-carcinogens 0.8868 Biodegradation Not ready biodegradable 0.9357 Rat acute toxicity 2.1695 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9391 hERG inhibition (predictor II) Non-inhibitor 0.7393
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9502000000-885372df6c46a49b8895 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.70833 predictedDeepCCS 1.0 (2019) [M+H]+ 162.96788 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.88042 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAmidophosphoribosyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the formation of phosphoribosylamine from phosphoribosylpyrophosphate (PRPP) and glutamine
- Specific Function
- 4 iron, 4 sulfur cluster binding
- Gene Name
- PPAT
- Uniprot ID
- Q06203
- Uniprot Name
- Amidophosphoribosyltransferase
- Molecular Weight
- 57398.52 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsInosine-5'-monophosphate dehydrogenase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth (PubMed:7763314, PubMed:7903306). Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism (PubMed:14766016). It may also have a role in the development of malignancy and the growth progression of some tumors
- Specific Function
- DNA binding
- Gene Name
- IMPDH2
- Uniprot ID
- P12268
- Uniprot Name
- Inosine-5'-monophosphate dehydrogenase 2
- Molecular Weight
- 55804.495 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
3. DetailsInosine-5'-monophosphate dehydrogenase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth. Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism. It may also have a role in the development of malignancy and the growth progression of some tumors
- Specific Function
- DNA binding
- Gene Name
- IMPDH1
- Uniprot ID
- P20839
- Uniprot Name
- Inosine-5'-monophosphate dehydrogenase 1
- Molecular Weight
- 55405.365 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22