HIV-1 integrase inhibitor 8 - Moligand™, ≥99% , CAS No.1568-80-5

CAS: 1568-80-5 Cat. No.: H650812 Molecular Weight: 308.42

GRADE & PURITY Moligand™, ≥99%

Synonyms

1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol | 3,3,3',3'-Tetramethyl-1,1'-spirobi(indan)-6,6'-diol | Phenyl butyl ether | 1,1'-Spirobi[1H-indene]-6,6'-diol,2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- | 3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

HIV-1 integrase inhibitor 8 is a HIV-1 integrase inhibitor, compound 8.

In Vitro

HIV-1 integrase inhibitor 8 is against 3′-processing (TC) and strand-transfer (ST) activities in the presence of Mn 2+ as the cationic cofactor by gel assay with IC 50 values of 275 µM and 200 µM, respectively. It inhibits the strand-transfer (ST) activity with an IC 50 value of 200 µM. The DNA relaxation activity of MCV topoisomerase is monitored by gel electrophoresis, while DNA cleavage and religation activities were monitored using a microtiter assay. HIV-1 integrase inhibitor 8 inhibits MCV topoisomerase and DNA religation with IC 50 values of 500 µM and 200 µM, respectively. This result demonstrates that compound 8 is inactive against topoisomerase in both assays. HIV-1 integrase inhibitor 8 induces cell cytotoxicity and yields a LD 50 (dose at which the signal is reduced 50% due to cell death) of 20 μM in HeLa cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

1, 1, 1', 1'-tetramethyl-3, 3'-spirobi[2H-indene]-5, 5'-diol | 3, 3, 3', 3'-Tetramethyl-1, 1'-spirobi(indan)-6, 6'-diol | Phenyl butyl ether | 1, 1'-Spirobi[1H-indene]-6, 6'-diol, 2, 2', 3, 3'-tetrahydro-3, 3, 3', 3'-tetramethyl- | 3, 3, 3', 3'-tetramethyl-2, 2', 3, 3'-tetrahydro

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

HIV-1 integrase inhibitor 8 is a HIV-1 integrase inhibitor, compound 8.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(CC2(CC(C3=C2C=C(C=C3)O)(C)C)C4=C1C=CC(=C4)O)C
• IUPAC Name: 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
• InChIKey: SICLLPHPVFCNTJ-UHFFFAOYSA-N
• INCHI: 1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3
• Isomeric SMILES: CC1(CC2(CC(C3=C2C=C(C=C3)O)(C)C)C4=C1C=CC(=C4)O)C
• Alternate CAS: 1568-80-5
• Molecular Weight: 308.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - 1-hydroxy-2-unsubstituted benzenoid - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molluscum contagiosum virus (31 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (405.30 mM; Need ultrasonic)
• Melt Point(°C): 217 °C
• Molecular Weight: 308.400 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 308.178 Da
• Monoisotopic Mass: 308.178 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• 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