SF1126 - ≥98% , Serine/threonine-protein kinase mTOR inhibitor, CAS No.936487-67-1, Serine/threonine-protein kinase mTOR inhibitor

CAS: 936487-67-1 Cat. No.: S339028 Molecular Weight: 852.84

GRADE & PURITY ≥98%

Synonyms

SF1126 | EX-A5997 | SF-1126 INNER SALT | SF 1126 | Q27276459 | SCHEMBL15668089 | 936487-67-1 | BDBM50507755 | CHEMBL2326966 | SF-1126 | (8S,14S,17S)-14-(carboxymethyl)-8-(3-guanidinopropyl)-17-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1-(4-(4-oxo-8-phenyl-4H-c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

SF1126 is a water soluble, small-molecule prodrug containing the pan-PI3K/mTOR inhibitor LY294002/SF1101 conjugated to the RGD-containing tetra-peptide SF1174 with potential antineoplastic and antiangiogenic activities. The SF1126 is designed to remain stable at acidic pH (pH < 5) and to spontaneously hydrolyze at physiologic pH. The spontaneous cleavage of SF1126 is determined at pH 7.0|in vitro|. SF1126 selectively binds to cell surface integrins and, upon cell entry, the agent is hydrolyzed to the active drug SF1101. By inhibiting the PI3K signaling pathway, this agent may inhibit tumor cell and tumor endothelial cell proliferation and survival.

Specifications

Synonyms

SF1126 | EX-A5997 | SF-1126 INNER SALT | SF 1126 | Q27276459 | SCHEMBL15668089 | 936487-67-1 | BDBM50507755 | CHEMBL2326966 | SF-1126 | (8S, 14S, 17S)-14-(carboxymethyl)-8-(3-guanidinopropyl)-17-(hydroxymethyl)-3, 6, 9, 12, 15-pentaoxo-1-(4-(4-oxo-8-phenyl-4H-c

Specifications & Purity

≥98%

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

Mechanism of action

Serine/threonine-protein kinase mTOR inhibitor

Purity

≥98%

Product Properties

• pKa: pKₐ: 2.85 (Predicted), pKₐ: 13.35 (Predicted)
• ALogP: -1.5

Names and Identifiers

• Canonical Smiles: C1COCC[N+]1(COC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-])C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-oxo-4-[[4-(4-oxo-8-phenylchromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoate
• InChIKey: SVNJBEMPMKWDCO-KCHLEUMXSA-N
• INCHI: 1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/t26-,27-,28-/m0/s1
• Isomeric SMILES: C1COCC[N+]1(COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-])C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
• Molecular Weight: 852.84
• Reaxy-Rn: 31693242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31693242&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Aspartic acid and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Chromones Tricarboxylic acids and derivatives Pyranones and derivatives Beta hydroxy acids and derivatives Fatty acid esters Benzene and substituted derivatives N-acyl amines Morpholines Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acid salts Guanidines Dialkyl ethers Carboxylic acids Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Oxacyclic compounds Organic zwitterions Carbonyl compounds Organic salts Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Chromone - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzopyran - 1-benzopyran - Tricarboxylic acid or derivatives - Beta-hydroxy acid - Fatty acid ester - Pyranone - Monocyclic benzene moiety - Fatty amide - Hydroxy acid - Morpholine - N-acyl-amine - Fatty acyl - Oxazinane - Pyran - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Guanidine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid - Oxacycle - Dialkyl ether - Ether - Azacycle - Alcohol - Organic zwitterion - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic salt - Primary alcohol - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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)

MCF7 (126967 Activities)

Explore this target

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, and water.