PTC-209 HBr - 10mM in DMSO , CAS No.1217022-63-3

CAS: 1217022-63-3 Cat. No.: P420937 Formula: C₁₇H₁₄Br₃N₅OS Molecular Weight: 576.1 PubChem CID: 76458124

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

PTC-209 HBr is the hydrobromide salt of PTC-209, which is a potent and selective BMI-1 inhibitor with IC50 of 0.5 μM, and results in irreversible reduction of cancer-initiating cells (CICs).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

Pubchem Sid

528766709

Canonical Smiles

CC1=C(N2C=CC=NC2=N1)C3=CSC(=N3)NC4=C(C=C(C=C4Br)OC)Br.Br

IUPAC Name

N-(2,6-dibromo-4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine;hydrobromide

InChIKey

UOPFJYYKFDZXSY-UHFFFAOYSA-N

INCHI

1S/C17H13Br2N5OS.BrH/c1-9-15(24-5-3-4-20-16(24)21-9)13-8-26-17(22-13)23-14-11(18)6-10(25-2)7-12(14)19;/h3-8H,1-2H3,(H,22,23);1H

Isomeric SMILES

CC1=C(N2C=CC=NC2=N1)C3=CSC(=N3)NC4=C(C=C(C=C4Br)OC)Br.Br

PubChem CID

76458124

Molecular Weight

576.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazo[1,2-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazo[1,2-a]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,2-a]pyrimidines
• Alternative Parents: Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Bromobenzenes 2,4-disubstituted thiazoles Alkyl aryl ethers 2-amino-1,3-thiazoles Pyrimidines and pyrimidine derivatives Aryl bromides N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Hydrobromides Amines Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - 1,3-thiazol-2-amine - Pyrimidine - Benzenoid - Imidazole - Heteroaromatic compound - Azole - Thiazole - Azacycle - Ether - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,2-a]pyrimidines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen with a pyrimidine 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

Chemical and Physical Properties

• Molecular Weight: 576.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 574.845 Da
• Monoisotopic Mass: 572.847 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 480.000
• 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: 2

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