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4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE

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Identification

Generic Name
4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
DrugBank Accession Number
DB07508
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 419.499
Monoisotopic: 419.141595631
Chemical Formula
C22H21N5O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / Benzimidazoles / Benzenesulfonyl compounds / Organosulfonamides / N-substituted imidazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 3 more
Substituents
Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzimidazole / Carboximidamide / Carboxylic acid amidine
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MEUAVGJWGDPTLF-UHFFFAOYSA-N
InChI
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
IUPAC Name
4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide
SMILES
CN1C(CC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(NS(=O)(=O)C1=CC=CC=C1)=C2

References

General References
Not Available
PubChem Compound
446805
PubChem Substance
99443979
ChemSpider
394063
BindingDB
50112082
ChEMBL
CHEMBL46780
ZINC
ZINC000002043397
PDBe Ligand
C02
PDB Entries
1ktt

Clinical Trials

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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 Solubility0.0372 mg/mLALOGPS
logP3.34ALOGPS
logP2.58Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)7.68Chemaxon
pKa (Strongest Basic)11.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.86 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.53 m3·mol-1Chemaxon
Polarizability45.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9914
Blood Brain Barrier+0.8679
Caco-2 permeable-0.6195
P-glycoprotein substrateNon-substrate0.6142
P-glycoprotein inhibitor INon-inhibitor0.8399
P-glycoprotein inhibitor IIInhibitor0.7173
Renal organic cation transporterNon-inhibitor0.5951
CYP450 2C9 substrateNon-substrate0.5718
CYP450 2D6 substrateNon-substrate0.8115
CYP450 3A4 substrateNon-substrate0.6111
CYP450 1A2 substrateNon-inhibitor0.5603
CYP450 2C9 inhibitorNon-inhibitor0.6038
CYP450 2D6 inhibitorNon-inhibitor0.6686
CYP450 2C19 inhibitorNon-inhibitor0.7549
CYP450 3A4 inhibitorInhibitor0.5354
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6475
Ames testNon AMES toxic0.6571
CarcinogenicityNon-carcinogens0.832
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4881 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9379
hERG inhibition (predictor II)Non-inhibitor0.7507
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-5cdadf7f5d81084da9af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0002900000-be037fe9b40bc037a013
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-dc75d4a90e55091db00c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0059800000-1810b51becaafce3224f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-3590600000-7d522d58a7229872ab7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-4094000000-2b653cd5a1e3fa4f864f
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]-188.51535
predicted
DeepCCS 1.0 (2019)
[M+H]+190.87335
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.9315
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
calcium ion binding
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]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52