Formycin B

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Formycin B
Accession Number
DB04198  (EXPT01452)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 268.2261
Monoisotopic: 268.080769514
Chemical Formula
C10H12N4O5
InChI Key
MTCJZZBQNCXKAP-KSYZLYKTSA-N
InChI
InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
IUPAC Name
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
SMILES
[H][C@]1(CO)O[C@@]([H])(C2=C3N=CNC(=O)C3=NN2)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHypoxanthine-guanine phosphoribosyltransferaseNot AvailableTrypanosoma cruzi
UPurine nucleoside phosphorylase DeoD-typeNot AvailableEscherichia 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
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
72443
PubChem Substance
46505632
ChemSpider
65370
ChEBI
42654
ChEMBL
CHEMBL1232777
HET
FMB
PDB Entries
1a69 / 1jdz / 1pr1 / 1tc1

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 Solubility10.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.8ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area140.06 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.25 m3·mol-1ChemAxon
Polarizability24.58 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.983
Blood Brain Barrier+0.6258
Caco-2 permeable-0.7855
P-glycoprotein substrateNon-substrate0.6461
P-glycoprotein inhibitor INon-inhibitor0.9673
P-glycoprotein inhibitor IINon-inhibitor0.9913
Renal organic cation transporterNon-inhibitor0.9382
CYP450 2C9 substrateNon-substrate0.8658
CYP450 2D6 substrateNon-substrate0.8187
CYP450 3A4 substrateNon-substrate0.5451
CYP450 1A2 substrateNon-inhibitor0.7173
CYP450 2C9 inhibitorNon-inhibitor0.9058
CYP450 2D6 inhibitorNon-inhibitor0.9384
CYP450 2C19 inhibitorNon-inhibitor0.8796
CYP450 3A4 inhibitorNon-inhibitor0.8856
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9298
Ames testNon AMES toxic0.5365
CarcinogenicityNon-carcinogens0.9144
BiodegradationNot ready biodegradable0.9119
Rat acute toxicity2.1903 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9762
hERG inhibition (predictor II)Non-inhibitor0.9021
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 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 / Pyrimidones / Tetrahydrofurans / Heteroaromatic compounds / Pyrazoles / Secondary alcohols / Lactams / Dialkyl ethers / Azacyclic compounds
show 6 more
Substituents
C-glycosyl compound / Pentose monosaccharide / Pyrazolopyrimidine / Pyrimidone / Monosaccharide / Pyrimidine / Azole / Heteroaromatic compound / Pyrazole / Tetrahydrofuran
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
formycin (CHEBI:42654)

Targets

Kind
Protein
Organism
Trypanosoma cruzi
Pharmacological action
Unknown
General Function
Hypoxanthine phosphoribosyltransferase activity
Specific Function
Not Available
Gene Name
HGPRTase
Uniprot ID
Q27796
Uniprot Name
Hypoxanthine-guanine phosphoribosyltransferase
Molecular Weight
25529.02 Da
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Purine-nucleoside phosphorylase activity
Specific Function
Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
Gene Name
deoD
Uniprot ID
P0ABP8
Uniprot Name
Purine nucleoside phosphorylase DeoD-type
Molecular Weight
25949.68 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]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 06:02