GDC-0941 dimesylate - ≥98% , CAS No.957054-33-0

CAS: 957054-33-0 Cat. No.: G274851 Molecular Weight: 705.86

GRADE & PURITY ≥98%

Synonyms

AKOS028108233 | Pictilisib (dimethanesulfonate) | GDC-0941 Bimesylate | GDC-0941 (dimethanesulfonate) | 2-(1H-INDAZOL-4-YL)-6-(4-METHANESULFONYL-PIPERAZIN-1-YLMETHYL)-4-MORPHOLIN-4-YL-THIENO[3,2-D]PYRIMIDINE BISMESYLATE | Pictilisib dimesylate | GDC-0941

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

AKOS028108233 | Pictilisib (dimethanesulfonate) | GDC-0941 Bimesylate | GDC-0941 (dimethanesulfonate) | 2-(1H-INDAZOL-4-YL)-6-(4-METHANESULFONYL-PIPERAZIN-1-YLMETHYL)-4-MORPHOLIN-4-YL-THIENO[3, 2-D]PYRIMIDINE BISMESYLATE | Pictilisib dimesylate | GDC-0941

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent PI3K inhibitor. GDC-0941 analog. Putative apoptotic and antitumor agent.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771515
• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;methanesulfonic acid
• InChIKey: RFRIKACSFOTIMU-UHFFFAOYSA-N
• INCHI: 1S/C23H27N7O3S2.2CH4O3S/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19;2*1-5(2,3)4/h2-4,13-14H,5-12,15H2,1H3,(H,24,27);2*1H3,(H,2,3,4)
• Isomeric SMILES: CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6.CS(=O)(=O)O.CS(=O)(=O)O
• Molecular Weight: 705.86
• Reaxy-Rn: 15630172
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15630172&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Indazoles 2,3,5-trisubstituted thiophenes Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines N-alkylpiperazines Benzenoids Imidolactams Morpholines Organosulfonamides Organic sulfonamides Organosulfonic acids Alkanesulfonic acids Heteroaromatic compounds Methanesulfonates Sulfonyls Pyrazoles Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Benzopyrazole - Indazole - Thienopyrimidine - 2,3,5-trisubstituted thiophene - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Imidolactam - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Alkanesulfonic acid - Organosulfonic acid or derivatives - Thiophene - Organic sulfonic acid or derivatives - Methanesulfonate - Pyrazole - Azole - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Azacycle - Oxacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 10 mM
• Melt Point(°C): >250°C (dec.)
• Molecular Weight: 705.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 705.138 Da
• Monoisotopic Mass: 705.138 Da
• Topological Polar Surface Area: 270.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 924.000
• 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: 3

XLogP3