dMCL1-2 , CAS No.2351218-88-5

CAS: 2351218-88-5 Cat. No.: D1419680 PubChem CID: 138911348

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

dMCL1-2 is a potent and selective PROTAC of myeloid cell leukemia 1 (MCL1) ( Bcl-2 family member) based on Cereblon , which binds to MCL1 with a K D of 30 nM. dMCL1-2 activats the cellular apoptosis machinery by degradation of MCL1.

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.

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C1C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCN(CC6)C(=O)COC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)COC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)N(C)C)C
• IUPAC Name: 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• InChIKey: VPWUIQNEJHXPSK-UHFFFAOYSA-N
• INCHI: 1S/C61H66N10O12S/c1-39-54(49(65(4)63-39)37-82-42-22-20-41(21-23-42)67-31-33-69(34-32-67)84(79,80)64(2)3)46-15-8-14-44-45(17-10-36-81-50-18-7-12-40-11-5-6-13-43(40)50)57(61(77)78)70(56(44)46)35-28-66-26-29-68(30-27-66)53(73)38-83-51-19-9-16-47-55(51)60(76)71(59(47)75)48-24-25-52(72)62-58(48)74/h5-9,11-16,18-23,48H,10,17,24-38H2,1-4H3,(H,77,78)(H,62,72,74)
• Isomeric SMILES: CC1=NN(C(=C1C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCN(CC6)C(=O)COC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)COC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)N(C)C)C
• PubChem CID: 138911348

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Indolecarboxylic acids and derivatives Phthalimides Piperazinesulfonamides Naphthalenes N-alkylindoles Alpha amino acids and derivatives 3-alkylindoles Isoindoles Aminophenyl ethers Pyrrole 2-carboxylic acids Piperidinediones Phenoxy compounds Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Delta lactams Alkyl aryl ethers Sulfuric acid diamides Substituted pyrroles N-substituted carboxylic acid imides Tertiary carboxylic acid amides Pyrazoles N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Indolecarboxylic acid derivative - Phthalimide - N-alkylindole - 3-alkylindole - Piperazine-1-sulfonamide - Naphthalene - Isoindolone - Alpha-amino acid or derivatives - Aminophenyl ether - Isoindole or derivatives - Isoindole - Isoindoline - Indole or derivatives - Indole - Phenoxy compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxylic acid - Piperidinedione - Phenol ether - N-alkylpiperazine - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Piperidine - Sulfuric acid diamide - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Organic sulfuric acid or derivatives - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Azole - Amino acid - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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