MZP-54 - ≥98% , CAS No.2010159-47-2

CAS: 2010159-47-2 Cat. No.: M651024 Molecular Weight: 1036.67 PubChem CID: 122551841

GRADE & PURITY ≥98%

Synonyms

MZP-54 | AKOS037653371 | EN300-22955193 | SCHEMBL18090252 | 2010159-47-2 | BDBM50459876 | (2S,4R)-1-((S)-1-(4-((2S,4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)phenyl)-15-(tert-butyl)-1,13-dioxo-5,8,11-trioxa-2,14-diazah

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Overview

MZP-54 is a PROTAC connected by ligands for von Hippel-Lindau and BRD3/4 , with a K d of 4 nM for Brd4 BD2 .

In Vitro

MZP-54 is a selective degrader of BRD3/4 based on PROTAC technology, with a K d of 4 nM for Brd4 BD2 . MZP-54 binds to VHL-EloC-EloB protein (VCB) with a K d of 105 ± 24 nM. MZP-54 shows an inhibitory activity against MV4;11 and HL60 cells, with pEC 50 s of 7.08 ± 0.05 and 6.37 ± 0.03, respectively. MZP-54 also exhibits high depletion of cMyc levels. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:VHL BRD4 BD2 4 nM (Kd)

Specifications

Synonyms

MZP-54 | AKOS037653371 | EN300-22955193 | SCHEMBL18090252 | 2010159-47-2 | BDBM50459876 | (2S, 4R)-1-((S)-1-(4-((2S, 4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1, 2, 3, 4-tetrahydroquinolin-6-yl)phenyl)-15-(tert-butyl)-1, 13-dioxo-5, 8, 11-trioxa-2, 14-diazah

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

MZP-54 is a PROTAC connected by ligands for von Hippel-Lindau and BRD3/4 , with a K d of 4 nM for Brd4 BD2 .

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)NC7=CC=C(C=C7)Cl
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• InChIKey: FYSWLIFIYIVHPI-DDWISSAJSA-N
• INCHI: 1S/C55H66ClN7O9S/c1-34-27-46(60-43-18-16-42(56)17-19-43)45-28-41(15-20-47(45)63(34)36(3)64)38-11-13-40(14-12-38)52(67)57-21-22-70-23-24-71-25-26-72-32-49(66)61-51(55(4,5)6)54(69)62-31-44(65)29-48(62)53(68)58-30-37-7-9-39(10-8-37)50-35(2)59-33-73-50/h7-20,28,33-34,44,46,48,51,60,65H,21-27,29-32H2,1-6H3,(H,57,67)(H,58,68)(H,61,66)/t34-,44+,46+,48-,51+/m0/s1
• Isomeric SMILES: C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)NC7=CC=C(C=C7)Cl
• Alternate CAS: 2010159-47-2
• PubChem CID: 122551841
• Molecular Weight: 1036.67

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Phenylquinolines Valine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Hydroquinolines Benzamides Pyrrolidinecarboxamides Phenylalkylamines N-acylpyrrolidines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes N-acyl amines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Secondary alcohols Dialkyl ethers Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Phenylquinoline - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Quinoline - Tetrahydroquinoline - Alpha-amino acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenylalkylamine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Benzoyl - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Thiazole - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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)

BRD4 Tchem Bromodomain-containing protein 4 (1 Activities)

Discover Target: BRD4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HL-60 (67320 Activities)

Explore this target

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

MV4-11 (7307 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

VHL Tchem Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (158 Activities)

Discover Target: VHL

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

BRD4 Tchem von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 4 (54 Activities)

Discover Target: BRD4

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

BRD2 Tchem von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 2 (24 Activities)

Discover Target: BRD2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Ethanol : 50 mg/mL (48.23 mM; Need ultrasonic)
• Molecular Weight: 1036.700 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 22
• Exact Mass: 1035.43 Da
• Monoisotopic Mass: 1035.43 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 1