(S)-3-Hydroxy Midostaurin , CAS No.945260-14-0

CAS: 945260-14-0 Cat. No.: S1443731 PubChem CID: 52945601

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Overview

(S)-3-Hydroxy Midostaurin ((S)-CGP52421) is a potent kinases inhibitor with IC 50 values of <400 nM for 13 kinases (VEGFR-2, TRK-A, FLT3 , et). (S)-3-Hydroxy Midostaurin is a minor metabolite of midostaurin (PKC412;) undergoing by the hepatic CYP3A4 enzyme. (S)-3-Hydroxy Midostaurin has the potential for acute myeloid leukemia (AML).

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: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)N(C)C(=O)C9=CC=CC=C9)OC
• IUPAC Name: N-[(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
• InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
• INCHI: 1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33+,35+/m1/s1
• Isomeric SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)N(C)C(=O)C9=CC=CC=C9)OC
• Alternate CAS: 945260-14-0
• PubChem CID: 52945601

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles
        • Level5 Pyrrolocarbazoles
          • Level6 Indolocarbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Pyrrolocarbazoles
• Direct Parent: Indolocarbazoles
• Alternative Parents: Pyrrolo[2,3-a]carbazoles Pyrroloindoles Isoindolones Benzamides Indoles Benzoyl derivatives Oxanes Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Dialkyl ethers Oxacyclic compounds Alkanolamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolocarbazole - Pyrrolo[2,3-a]carbazole - Pyrroloindole - Isoindolone - Benzamide - Benzoic acid or derivatives - Isoindole or derivatives - Indole - Isoindoline - Benzoyl - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Alkanolamine - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
• 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