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

Identification

Generic Name
2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM
DrugBank Accession Number
DB08575
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 270.373
Monoisotopic: 270.106493217
Chemical Formula
C15H16N3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeprilysinNot 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

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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkylthiol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidazo-[4,5-c]pyridine / Imidazole / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][C@](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2

References

General References
Not Available
PubChem Compound
5289417
PubChem Substance
99445046
ChemSpider
4451395
PDBe Ligand
STS
PDB Entries
1y8j

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 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-MSsplash10-0096-6790000000-95b937f0d9c6389242b1
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]-160.47878
predicted
DeepCCS 1.0 (2019)
[M+H]+162.83678
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.94366
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52