MSC1094308 - Moligand™,≥99% , CAS No.2219320-08-6

CAS: 2219320-08-6 Cat. No.: M651339 Molecular Weight: 462.5 PubChem CID: 139035043

GRADE & PURITY Moligand™, ≥99%

Synonyms

N-((6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl)-4,4-bis(4-fluorophenyl)butan-1-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MSC1094308 is a non-competitive and reversible VPS4B/p97 (VCP) (I/II type AAA ATPase) allosteric inhibitor, with IC 50 values of 0.71 μM and 7.2 μM for VPS4B and p97 , respectively MSC1094308 inhibits the D2 ATPase activity by binding to a agentable hotspot of p97 . MSC1094308 can be used in study of cancer

In Vitro

MSC1094308 (10 µM; 8 h) induces accumulation of polyubiquitin as a biomarker for degradation inhibition in HCT116 cells. Western Blot AnalysisCell Line: HCT116 cells Concentration: 10 µM Incubation Time: 8 h Result: Led to accumulation of polyubiquitinated proteins (a biomarker for degradation inhibition).

Form:Solid

IC50& Target:IC50: 0.71 μM (VPS4B), 7.2 μM (p97)

Specifications

Synonyms

N-((6-Fluoro-2, 3, 4, 9-tetrahydro-1H-carbazol-3-yl)methyl)-4, 4-bis(4-fluorophenyl)butan-1-amine

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

MSC1094308 is a non-competitive and reversible VPS4B/p97 (VCP) (I/II type AAA ATPase) allosteric inhibitor, with IC 50 values of 0.71 μM and 7.2 μM for VPS4B and p97 , respectively. MSC1094308 inhibits the D2 ATPase activity by binding to a agentable

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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: C1CC2=C(CC1CNCCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C5=C(N2)C=CC(=C5)F
• IUPAC Name: 4,4-bis(4-fluorophenyl)-N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]butan-1-amine
• InChIKey: OCZIMUMAPGQEBH-UHFFFAOYSA-N
• INCHI: 1S/C29H29F3N2/c30-22-8-4-20(5-9-22)25(21-6-10-23(31)11-7-21)2-1-15-33-18-19-3-13-28-26(16-19)27-17-24(32)12-14-29(27)34-28/h4-12,14,17,19,25,33-34H,1-3,13,15-16,18H2
• Isomeric SMILES: C1CC2=C(CC1CNCCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C5=C(N2)C=CC(=C5)F
• PubChem CID: 139035043
• Molecular Weight: 462.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Phenylbutylamines Indoles Fluorobenzenes Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Phenylbutylamine - Indole - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side 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(Human)

VPS4B Tchem Vacuolar protein sorting-associated protein 4B (2 Activities)

Discover Target: VPS4B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)

Discover Target: VCP

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (108.10 mM; Need ultrasonic)
• Molecular Weight: 462.500 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 462.228 Da
• Monoisotopic Mass: 462.228 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1