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4-[[5-(4-Bromophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid , CAS No.586393-25-1

COA COA
In stock
Item Number
B668623
Grouped product items
SKU Size
Availability
 Price Qty
B668623-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$999.90
B668623-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,999.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

Basic Description

Synonyms 4-[[5-(4-bromophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid | MLS-0383777.0001 | MLS001034632 | BDBM46207 | cid_1328767 | DTXSID90361738 | STK730123 | AKOS000294034 | SMR000665180 | MLS001034632-02 | 4-[[5-(4-bromophenyl)-2-furoyl]thiocarbamoyla

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass N-phenylthioureas
Intermediate Tree Nodes Not available
Direct Parent N-acyl-phenylthioureas
Alternative Parents Benzoic acids  Benzoyl derivatives  Furoic acid and derivatives  Bromobenzenes  Aryl bromides  Heteroaromatic compounds  Thioureas  Oxacyclic compounds  Carboxylic acids  Monocarboxylic acids and derivatives  Organobromides  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  Organooxygen compounds  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzoic acid - Furoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Heteroaromatic compound - Furan - Thiourea - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
External Descriptors Not available

Product Properties

ALogP 4.8

Associated Targets(Human)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
PTPN7 Tchem Tyrosine-protein phosphatase non-receptor type 7 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
F2 Tclin Thrombin (11687 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
POLH Tchem DNA polymerase eta (21678 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PSMD14 Tchem 26S proteasome non-ATPase regulatory subunit 14 (475 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mmp2 Matrix metalloproteinase-2 (12 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Phosphoglycerate kinase, glycosomal (2184 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 4-[[5-(4-bromophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
INCHI InChI=1S/C19H13BrN2O4S/c20-13-5-1-11(2-6-13)15-9-10-16(26-15)17(23)22-19(27)21-14-7-3-12(4-8-14)18(24)25/h1-10H,(H,24,25)(H2,21,22,23,27)
InChIKey HBNOSXCFGXWLCL-UHFFFAOYSA-N
Smiles C1=CC(=CC=C1C2=CC=C(O2)C(=O)NC(=S)NC3=CC=C(C=C3)C(=O)O)Br
Isomeric SMILES C1=CC(=CC=C1C2=CC=C(O2)C(=O)NC(=S)NC3=CC=C(C=C3)C(=O)O)Br
Molecular Weight 445.3
Reaxy-Rn 24027506
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24027506&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 445.300 g/mol
XLogP3 4.800
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 4
Exact Mass 443.978 Da
Monoisotopic Mass 443.978 Da
Topological Polar Surface Area 124.000 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 560.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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