NAV

4-Iodobenzo[B]Thiophene-2-Carboxamidine

Identification

Generic Name
4-Iodobenzo[B]Thiophene-2-Carboxamidine
DrugBank Accession Number
DB03136
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 303.143
Monoisotopic: 302.945287376
Chemical Formula
C9H8IN2S
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
UProthrombinNot AvailableHumans
UTrypsin-1Not AvailableHumans
UUrokinase-type plasminogen activatorNot 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 / Aryl iodides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organoiodides / Hydrocarbon derivatives / Organic cations
Substituents
1-benzothiophene / 2,3,5-trisubstituted thiophene / Amidine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YERQOXAYAFWFEJ-UHFFFAOYSA-O
InChI
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
IUPAC Name
[amino(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
SMILES
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2I

References

General References
Not Available
PubChem Compound
1746
PubChem Substance
46507328
ChemSpider
1683
BindingDB
14169
PDBe Ligand
ESI
PDB Entries
1c5n / 1c5q / 1c5r / 1c5w / 1c5x / 1o5b

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0148 mg/mLALOGPS
logP0.25ALOGPS
logP2.83Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area51.61 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity75.02 m3·mol-1Chemaxon
Polarizability24.19 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5373
Blood Brain Barrier+0.8985
Caco-2 permeable-0.6211
P-glycoprotein substrateNon-substrate0.6519
P-glycoprotein inhibitor INon-inhibitor0.9643
P-glycoprotein inhibitor IINon-inhibitor0.8568
Renal organic cation transporterNon-inhibitor0.7489
CYP450 2C9 substrateNon-substrate0.7198
CYP450 2D6 substrateNon-substrate0.8164
CYP450 3A4 substrateNon-substrate0.7687
CYP450 1A2 substrateInhibitor0.7384
CYP450 2C9 inhibitorNon-inhibitor0.7205
CYP450 2D6 inhibitorNon-inhibitor0.7302
CYP450 2C19 inhibitorNon-inhibitor0.5509
CYP450 3A4 inhibitorNon-inhibitor0.6953
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6232
Ames testNon AMES toxic0.8185
CarcinogenicityNon-carcinogens0.8799
BiodegradationNot ready biodegradable0.9962
Rat acute toxicity2.9248 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9926
hERG inhibition (predictor II)Non-inhibitor0.908
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-MSsplash10-0udr-3295000000-a5c4ce9934c842b594b7
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]-143.437
predicted
DeepCCS 1.0 (2019)
[M+H]+145.83255
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.74507
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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]
Details2. 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]
Details3. Urokinase-type plasminogen activator
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 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