Immucillin-G

Identification

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Name
Immucillin-G
Accession Number
DB02230  (EXPT01868)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 281.2679
Monoisotopic: 281.112403993
Chemical Formula
C11H15N5O4
InChI Key
KBIDJCVAURJXFG-PVEDRDFWSA-N
InChI
InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
IUPAC Name
2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILES
NC1=NC2=C(NC=C2[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPurine nucleoside phosphorylaseNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
444498
PubChem Substance
46507517
ChemSpider
392416
BindingDB
50293086
ChEBI
43467
ChEMBL
CHEMBL473922
ZINC
ZINC000013525011
Therapeutic Targets Database
DNC000791
HET
IMG
PDB Entries
1b8n / 1dqp

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 Solubility3.54 mg/mLALOGPS
logP-2ALOGPS
logP-2.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.06ChemAxon
pKa (Strongest Basic)7.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area155.99 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.66 m3·mol-1ChemAxon
Polarizability27.27 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.986
Blood Brain Barrier+0.5499
Caco-2 permeable-0.81
P-glycoprotein substrateSubstrate0.5086
P-glycoprotein inhibitor INon-inhibitor0.9843
P-glycoprotein inhibitor IINon-inhibitor0.9837
Renal organic cation transporterNon-inhibitor0.9152
CYP450 2C9 substrateNon-substrate0.8446
CYP450 2D6 substrateNon-substrate0.806
CYP450 3A4 substrateNon-substrate0.5957
CYP450 1A2 substrateNon-inhibitor0.8937
CYP450 2C9 inhibitorNon-inhibitor0.9303
CYP450 2D6 inhibitorNon-inhibitor0.9126
CYP450 2C19 inhibitorNon-inhibitor0.9335
CYP450 3A4 inhibitorNon-inhibitor0.914
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.6649
CarcinogenicityNon-carcinogens0.9045
BiodegradationNot ready biodegradable0.9443
Rat acute toxicity2.1064 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9881
hERG inhibition (predictor II)Non-inhibitor0.9314
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 pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyrimidines
Sub Class
Not Available
Direct Parent
Pyrrolopyrimidines
Alternative Parents
Pyrimidones / Aminopyrimidines and derivatives / Aralkylamines / Substituted pyrroles / Vinylogous amides / Pyrrolidines / Heteroaromatic compounds / Secondary alcohols / 1,2-aminoalcohols / Azacyclic compounds
show 6 more
Substituents
Pyrrolopyrimidine / Aminopyrimidine / Pyrimidone / Aralkylamine / Pyrimidine / Substituted pyrrole / Pyrrole / Pyrrolidine / Vinylogous amide / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
dihydroxypyrrolidine, pyrrolopyrimidine (CHEBI:43467)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Purine-nucleoside phosphorylase activity
Specific Function
The purine nucleoside phosphorylases catalyze the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine ...
Gene Name
PNP
Uniprot ID
P00491
Uniprot Name
Purine nucleoside phosphorylase
Molecular Weight
32117.69 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]
  2. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:26