2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

Identification

Name
2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM
Accession Number
DB08575
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 270.373
Monoisotopic: 270.106493217
Chemical Formula
C15H16N3S
InChI Key
DCUCDCAIOMIBEA-GFCCVEGCSA-O
InChI
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
IUPAC Name
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium
SMILES
[H][[email protected]](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeprilysinNot AvailableHuman
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
5289417
PubChem Substance
99445046
ChemSpider
4451395
HET
STS
PDB Entries
1y8j

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 Solubility0.00135 mg/mLALOGPS
logP0.64ALOGPS
logP2.96ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area42.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.21 m3·mol-1ChemAxon
Polarizability29.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9821
Blood Brain Barrier+0.9501
Caco-2 permeable-0.7349
P-glycoprotein substrateNon-substrate0.6199
P-glycoprotein inhibitor INon-inhibitor0.9313
P-glycoprotein inhibitor IINon-inhibitor0.9195
Renal organic cation transporterNon-inhibitor0.6901
CYP450 2C9 substrateNon-substrate0.8473
CYP450 2D6 substrateNon-substrate0.8254
CYP450 3A4 substrateNon-substrate0.7611
CYP450 1A2 substrateInhibitor0.7653
CYP450 2C9 inhibitorNon-inhibitor0.7711
CYP450 2D6 inhibitorInhibitor0.5556
CYP450 2C19 inhibitorNon-inhibitor0.8386
CYP450 3A4 inhibitorInhibitor0.6204
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5955
Ames testNon AMES toxic0.5785
CarcinogenicityNon-carcinogens0.9489
BiodegradationNot ready biodegradable0.9797
Rat acute toxicity2.4260 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9539
hERG inhibition (predictor II)Non-inhibitor0.6754
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 imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Imidazo-[4,5-c]pyridines
Direct Parent
Imidazo-[4,5-c]pyridines
Alternative Parents
Pyridinium derivatives / Benzene and substituted derivatives / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
Imidazo-[4,5-c]pyridine / Monocyclic benzene moiety / Pyridine / Pyridinium / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Alkylthiol / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Thermolysin-like specificity, but is almost confined on acting on polypeptides of up to 30 amino acids (PubMed:15283675, PubMed:8168535). Biologically important in the destruction of opioid peptide...
Gene Name
MME
Uniprot ID
P08473
Uniprot Name
Neprilysin
Molecular Weight
85513.225 Da
References
  1. 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 September 15, 2010 15:32 / Updated on December 01, 2017 16:06