NAV

Benzo[B]Thiophene-2-Carboxamidine

Identification

Generic Name
Benzo[B]Thiophene-2-Carboxamidine
DrugBank Accession Number
DB04446
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 177.246
Monoisotopic: 177.048643988
Chemical Formula
C9H9N2S
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
UTrypsin-1Not 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 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiophenes
Sub Class
1-benzothiophenes
Direct Parent
1-benzothiophenes
Alternative Parents
2,3,5-trisubstituted thiophenes / Benzenoids / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
1-benzothiophene / 2,3,5-trisubstituted thiophene / Amidine / Aromatic heteropolycyclic compound / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Organic cation
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JZWDLUGQTRKBNA-UHFFFAOYSA-O
InChI
InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1
IUPAC Name
[amino(1-benzothiophen-2-yl)methylidene]azanium
SMILES
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2

References

General References
Not Available
PubChem Compound
444753
PubChem Substance
46506114
ChemSpider
392586
BindingDB
14170
PDBe Ligand
ESX
PDB Entries
1c5s

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 Solubility0.0648 mg/mLALOGPS
logP-0.23ALOGPS
logP1.9Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)8.66Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area51.61 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity61.65 m3·mol-1Chemaxon
Polarizability18.87 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8027
Blood Brain Barrier+0.8813
Caco-2 permeable-0.723
P-glycoprotein substrateNon-substrate0.6451
P-glycoprotein inhibitor INon-inhibitor0.983
P-glycoprotein inhibitor IINon-inhibitor0.8856
Renal organic cation transporterNon-inhibitor0.7384
CYP450 2C9 substrateNon-substrate0.6904
CYP450 2D6 substrateNon-substrate0.7796
CYP450 3A4 substrateNon-substrate0.8128
CYP450 1A2 substrateNon-inhibitor0.5494
CYP450 2C9 inhibitorNon-inhibitor0.8048
CYP450 2D6 inhibitorNon-inhibitor0.7911
CYP450 2C19 inhibitorNon-inhibitor0.7826
CYP450 3A4 inhibitorNon-inhibitor0.8116
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7171
Ames testNon AMES toxic0.8965
CarcinogenicityNon-carcinogens0.8744
BiodegradationNot ready biodegradable0.9187
Rat acute toxicity2.7983 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9935
hERG inhibition (predictor II)Non-inhibitor0.9371
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-MSsplash10-004i-2900000000-90593bbb9505a0455d2c
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]-132.20775
predicted
DeepCCS 1.0 (2019)
[M+H]+134.60332
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.7906
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52