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isothiourea-1t , CAS No.I611190, Antagonist of CXCR4

COA COA
In stock
Item Number
I611190
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I611190-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$300.90
I611190-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$941.90
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CXCR4 Antagonist (16)

Basic Description

Synonyms IT1t
Specifications & Purity Moligand™
Grade Moligand™
Action Type ANTAGONIST
Mechanism of action Antagonist of CXCR4

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Azolines
Subclass Thiazolines
Intermediate Tree Nodes Not available
Direct Parent Thiazolines
Alternative Parents Imidazolines  Azoles  Isothioureas  Sulfenyl compounds  Propargyl-type 1,3-dipolar organic compounds  Enamines  Carboximidamides  Azacyclic compounds  Hydrocarbon derivatives  
Molecular Framework Aliphatic heteropolycyclic compounds
Substituents Azole - 2-imidazoline - Meta-thiazoline - Isothiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Enamine - Azacycle - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
External Descriptors Not available

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CXCR4 Tclin C-X-C chemokine receptor type 4 (10 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GHOST CXCR4 (11 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

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 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
Serum (58 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 6-dimethyl-5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}methyl)sulfanyl]methanimidamide
INCHI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N
Smiles CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
Isomeric SMILES CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
PubChem CID 25147749

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

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

Chemical and Physical Properties

Molecular Weight 406.700 g/mol
XLogP3 4.500
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 6
Exact Mass 406.222 Da
Monoisotopic Mass 406.222 Da
Topological Polar Surface Area 90.600 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 614.000
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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