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10-(4-ethylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine , CAS No.E608844, Inhibitor of Erythrocyte urea transporter

In stock
Item Number
E608844
Grouped product items
SKU Size
Availability
Price Qty
E608844-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$600.90
E608844-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,000.90

Basic Description

Synonyms compound 1a
Specifications & Purity Moligand™
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of Erythrocyte urea transporter

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Triazolopyrimidines
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Triazolopyrimidines
Alternative Parents Thienopyrimidines  Benzenesulfonyl compounds  Aminopyrimidines and derivatives  Imidolactams  Triazoles  Thiophenes  Sulfones  Heteroaromatic compounds  Azacyclic compounds  Organic oxides  Hydrocarbon derivatives  Amines  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Benzenesulfonyl group - Thienopyrimidine - Triazolopyrimidine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Azole - Sulfone - Sulfonyl - Thiophene - Triazole - 1,2,3-triazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors Not available

Associated Targets(Human)

SLC14A1 Tchem Urea transporter 1 (3 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Liver microsomes (16955 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
RXFP1 Tchem Relaxin receptor 1 (6345 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
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 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
Blood (6 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mapt Microtubule-associated protein tau (6 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Slc14a1 Urea transporter 1 (62 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

INCHI InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
InChIKey UYFZCWXRMHSLTC-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)S(=O)(=O)c1nnn2c1nc(NCc1cccs1)c1c2ccs1
Isomeric SMILES CCC1=CC=C(C=C1)S(=O)(=O)C2=C3N=C(C4=C(N3N=N2)C=CS4)NCC5=CC=CS5
PubChem CID 16019476

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

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

Chemical and Physical Properties

Molecular Weight 455.600 g/mol
XLogP3 4.300
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 6
Exact Mass 455.054 Da
Monoisotopic Mass 455.054 Da
Topological Polar Surface Area 154.000 Ų
Heavy Atom Count 30
Formal Charge 0
Complexity 697.000
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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