NAV

Formycin

Identification

Generic Name
Formycin
DrugBank Accession Number
DB02281
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.2413
Monoisotopic: 267.096753929
Chemical Formula
C10H13N5O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
US-methyl-5'-thioadenosine phosphorylaseNot AvailableHumans
U5'-methylthioadenosine/S-adenosylhomocysteine nucleosidaseNot 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

Adverse Effects
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility10.3 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.3Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.45Chemaxon
pKa (Strongest Basic)0.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area150.4 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity64.16 m3·mol-1Chemaxon
Polarizability25.11 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9715
Blood Brain Barrier+0.8673
Caco-2 permeable-0.7034
P-glycoprotein substrateNon-substrate0.681
P-glycoprotein inhibitor INon-inhibitor0.9671
P-glycoprotein inhibitor IINon-inhibitor0.9912
Renal organic cation transporterNon-inhibitor0.9336
CYP450 2C9 substrateNon-substrate0.9038
CYP450 2D6 substrateNon-substrate0.8214
CYP450 3A4 substrateNon-substrate0.6511
CYP450 1A2 substrateNon-inhibitor0.7932
CYP450 2C9 inhibitorNon-inhibitor0.921
CYP450 2D6 inhibitorNon-inhibitor0.9317
CYP450 2C19 inhibitorNon-inhibitor0.8888
CYP450 3A4 inhibitorNon-inhibitor0.8952
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9402
Ames testNon AMES toxic0.5251
CarcinogenicityNon-carcinogens0.8915
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.2480 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9248
hERG inhibition (predictor II)Non-inhibitor0.9303
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-MSsplash10-00bm-7960000000-20cc839fed47a0fbd79f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-f92d0eaf62d0294433a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-0940000000-f04b1b1f7b3b7ac23969
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy0-0490000000-f2dcf09c3e9a1b31eff6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-1900000000-892b96b2733811094821
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-2900000000-c9d28adbe7ad7e6a038b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0910000000-4464cb8b57e52bde7269
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.49412
predicted
DarkChem Lite v0.1.0
[M-H]-160.3876
predicted
DeepCCS 1.0 (2019)
[M+H]+170.09012
predicted
DarkChem Lite v0.1.0
[M+H]+162.78317
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.40012
predicted
DarkChem Lite v0.1.0
[M+Na]+170.23439
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. S-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
Details2. 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14