Formycin
Star0
Identification
- Generic Name
- Formycin
- DrugBank Accession Number
- DB02281
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.2413
Monoisotopic: 267.096753929 - Chemical Formula
- C10H13N5O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-methyl-5'-thioadenosine phosphorylase Not Available Humans U5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Not Available Escherichia coli (strain K12) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Pentoses / Pyrazolopyrimidines / Aminopyrimidines and derivatives / Imidolactams / Tetrahydrofurans / Pyrazoles / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Dialkyl ethers show 5 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / C-glycosyl compound / Dialkyl ether / Ether / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- formycin (CHEBI:42452)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 6742-12-7
- InChI Key
- KBHMEHLJSZMEMI-KSYZLYKTSA-N
- InChI
- InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1
- IUPAC Name
- (2S,3R,4S,5R)-2-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(C2=C3N=CN=C(N)C3=NN2)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447199
- PubChem Substance
- 46507685
- ChemSpider
- 394361
- ChEBI
- 42452
- ChEMBL
- CHEMBL471524
- ZINC
- ZINC000018275505
- PDBe Ligand
- FMC
- PDB Entries
- 1ifu / 1mrh / 1mrk / 1nc3 / 1sd1 / 1z36 / 2qtt / 3bl6 / 3nm5 / 3ut6 … show 9 more
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 10.3 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.3 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) 0.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 150.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 64.16 m3·mol-1 Chemaxon Polarizability 25.11 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 + 0.9715 Blood Brain Barrier + 0.8673 Caco-2 permeable - 0.7034 P-glycoprotein substrate Non-substrate 0.681 P-glycoprotein inhibitor I Non-inhibitor 0.9671 P-glycoprotein inhibitor II Non-inhibitor 0.9912 Renal organic cation transporter Non-inhibitor 0.9336 CYP450 2C9 substrate Non-substrate 0.9038 CYP450 2D6 substrate Non-substrate 0.8214 CYP450 3A4 substrate Non-substrate 0.6511 CYP450 1A2 substrate Non-inhibitor 0.7932 CYP450 2C9 inhibitor Non-inhibitor 0.921 CYP450 2D6 inhibitor Non-inhibitor 0.9317 CYP450 2C19 inhibitor Non-inhibitor 0.8888 CYP450 3A4 inhibitor Non-inhibitor 0.8952 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9402 Ames test Non AMES toxic 0.5251 Carcinogenicity Non-carcinogens 0.8915 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.2480 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9248 hERG inhibition (predictor II) Non-inhibitor 0.9303
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00bm-7960000000-20cc839fed47a0fbd79f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-f92d0eaf62d0294433a3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00mk-0940000000-f04b1b1f7b3b7ac23969 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uy0-0490000000-f2dcf09c3e9a1b31eff6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-1900000000-892b96b2733811094821 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-2900000000-c9d28adbe7ad7e6a038b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0910000000-4464cb8b57e52bde7269 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]- 169.49412 predictedDarkChem Lite v0.1.0 [M-H]- 160.3876 predictedDeepCCS 1.0 (2019) [M+H]+ 170.09012 predictedDarkChem Lite v0.1.0 [M+H]+ 162.78317 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.40012 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.23439 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsS-methyl-5'-thioadenosine phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S-methyl-5-thioadenosine phosphorylase activity
- Specific Function
- Catalyzes the reversible phosphorylation of S-methyl-5'-thioadenosine (MTA) to adenine and 5-methylthioribose-1-phosphate. Involved in the breakdown of MTA, a major by-product of polyamine biosynth...
- Gene Name
- MTAP
- Uniprot ID
- Q13126
- Uniprot Name
- S-methyl-5'-thioadenosine phosphorylase
- Molecular Weight
- 31235.76 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Methylthioadenosine nucleosidase activity
- Specific Function
- Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S-adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthiorib...
- Gene Name
- mtnN
- Uniprot ID
- P0AF12
- Uniprot Name
- 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
- Molecular Weight
- 24353.725 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14