Glutaminase C-IN-1 - Moligand™,≥98% , CAS No.311795-38-7

CAS: 311795-38-7 Cat. No.: G646913 Molecular Weight: 475.4 PubChem CID: 3099980

GRADE & PURITY Moligand™, ≥98%

Synonyms

Glutaminase C-IN-1; Compound 968 | Y11333 | BCP18024 | AKOS000518068 | 5-(3-bromo-4-(dimethylamino)phenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one | Q27127161 | SMR003863855 | DTXSID90389215 | HMS3865C03 | NCGC00263232-02 | GLS-968

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Glutaminase C-IN-1 (Compound 968) is an allosteric inhibitor of Glutaminase C (GLS1).

Specifications

Synonyms

Glutaminase C-IN-1; Compound 968 | Y11333 | BCP18024 | AKOS000518068 | 5-(3-bromo-4-(dimethylamino)phenyl)-2, 2-dimethyl-2, 3, 5, 6-tetrahydrobenzo[a]phenanthridin-4(1H)-one | Q27127161 | SMR003863855 | DTXSID90389215 | HMS3865C03 | NCGC00263232-02 | GLS-968

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Glutaminase C-IN-1 (Compound 968) is an allosteric inhibitor of Glutaminase C that inhibits cancer cell growth without affecting their normal cellular counterparts.

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

≥98%

Names and Identifiers

• Pubchem Sid: 528764757
• Canonical Smiles: CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C
• IUPAC Name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
• InChIKey: NVFRRJQWRZFDLM-UHFFFAOYSA-N
• INCHI: 1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3
• Isomeric SMILES: CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C
• PubChem CID: 3099980
• Molecular Weight: 475.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenanthridines and derivatives Hydroquinolones Hydroquinolines Naphthalenes 2-bromoanilines Dialkylarylamines Secondary alkylarylamines Aralkylamines Bromobenzenes Cyclohexenones Aryl bromides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Benzoquinoline - Phenanthridine - Dihydroquinolone - Dihydroquinoline - Naphthalene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - 2-bromoaniline - Bromobenzene - Halobenzene - Cyclohexenone - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl halide - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Tertiary amine - Ketone - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• External Descriptors: benzophenanthridine

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (52.59 mM; Need ultrasonic)
• Molecular Weight: 475.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 474.131 Da
• Monoisotopic Mass: 474.131 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 744.000
• 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