PI3K-IN-11 , CAS No.884539-95-1

CAS: 884539-95-1 Cat. No.: P1448202 PubChem CID: 11526786

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Overview

PI3K-IN-11 (compound 13) is a PI3K inhibitor, which selectively inhibits PI3Kα , PI3Kβ , PI3K , and PI3Kδ ( IC 50 s=6.4, 13, 8, and 11 nM, respectively) over mTOR ( IC 50 =2.9 μM). PX-13-17OH is greater than 420-fold selective for PI3K in a panel of 20 lipid and protein kinases. PX-13-17OH inhibits phosphorylation of Akt and S6 kinase (S6K) in PTEN-negative U87MG cells when used at concentrations ranging from 0.03 to 1 μg/mL. It inhibits tumor growth in a U87MG mouse xenograft model when administered at doses ranging from 2.5 to 10 mg/kg.

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CC2(C(CCC2O)C3=C1C4(C(OC(=O)C(=CN(C)CCCN(C)C)C4=C(C3=O)O)COC)C)C
• IUPAC Name: [(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate
• InChIKey: YDFKITVDFUHUQY-DATHZOKXSA-N
• INCHI: 1S/C29H42N2O8/c1-16(32)38-19-13-28(2)18(9-10-20(28)33)22-24(19)29(3)21(15-37-7)39-27(36)17(23(29)26(35)25(22)34)14-31(6)12-8-11-30(4)5/h14,18-21,33,35H,8-13,15H2,1-7H3/b17-14+/t18-,19+,20-,21+,28-,29-/m0/s1
• Isomeric SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(C)CCCN(C)C)/C4=C(C3=O)O)COC)C)C
• PubChem CID: 11526786

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid lactones
• Alternative Parents: 7-oxosteroids 7-hydroxysteroids 17-hydroxysteroids 3-oxosteroids 6-hydroxysteroids Oxasteroids and derivatives Naphthopyrans Naphthalenes Delta valerolactones Dicarboxylic acids and derivatives Pyrans Oxanes Enoate esters Vinylogous amides Secondary alcohols Trialkylamines Amino acids and derivatives Ketones Cyclic alcohols and derivatives Oxacyclic compounds Enols Allylamines Dialkyl ethers Enamines Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid lactone - 3-oxosteroid - 6-hydroxysteroid - Hydroxysteroid - Oxosteroid - 17-hydroxysteroid - 7-oxosteroid - 7-hydroxysteroid - 2-oxasteroid - Naphthopyran - Naphthalene - Delta valerolactone - Delta_valerolactone - Dicarboxylic acid or derivatives - Oxane - Pyran - Alpha,beta-unsaturated carboxylic ester - Cyclic alcohol - Enoate ester - Vinylogous amide - Secondary alcohol - Carboxylic acid ester - Ketone - Lactone - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Allylamine - Ether - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Enamine - Enol - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Amine - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
• 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