Pelcitoclax - ≥95% , CAS No.1619923-36-2

CAS: 1619923-36-2 Cat. No.: P650873 Molecular Weight: 1281.85 PubChem CID: 76900653

GRADE & PURITY ≥95%

Synonyms

APG1252 | APG-1252 | SCHEMBL15872908 | NSC835773 | NSC-835773 | AKOS040755512 | Pelcitoclax | 1619923-36-2 | (R)-3-(1-(3-(4-(N-(4-(4-(3-(2-(4-chlorophenyl)-1-isopropyl-5-methyl-4-(methylsulfonyl)-1H-pyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pelcitoclax (APG-1252) is a potent Bcl-2/Bcl-xl inhibitor with antineoplastic and pro-apoptotic effects.

In Vitro

APG-1252 changes to the reactive metabolite named APG-1252-M1, which has remarkable antitumor effects in acute myeloid leukemia. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Pelcitoclax (APG-1252; 25-100 mg/kg; i.v.; once a day; for 10 days) treatment inhibits xenograft tumor growth more obviously than the other groups . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: BALB/c athymic nude mice (male, 4-6weeks) injected with N87 cells Dosage: 25 mg/kg, 50 mg/kg, and 100 mg/kg Administration: Intravenous injection; once a day; for 10 days Result: Inhibited xenograft tumor growth more obviously than the other groups.

Form:Solid

Specifications

Synonyms

APG1252 | APG-1252 | SCHEMBL15872908 | NSC835773 | NSC-835773 | AKOS040755512 | Pelcitoclax | 1619923-36-2 | (R)-3-(1-(3-(4-(N-(4-(4-(3-(2-(4-chlorophenyl)-1-isopropyl-5-methyl-4-(methylsulfonyl)-1H-pyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfam

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Pelcitoclax (APG-1252) is a potent Bcl-2/Bcl-xl inhibitor with antineoplastic and pro-apoptotic effects.

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

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)F)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN7CCC(CC7)C(=O)OCCCP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)S(=O)(=O)C
• IUPAC Name: 3-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid
• InChIKey: QIOCQCYXBYUYLH-YACUFSJGSA-N
• INCHI: 1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1
• Isomeric SMILES: CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)F)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)C(=O)OCCCP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)S(=O)(=O)C
• Alternate CAS: 1619923-36-2
• PubChem CID: 76900653
• MeSH Entry Terms: 3-(1-((3R)-3-(4-((4-(4-(3-(2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfamoyl)-2-(trifluoromethylsulfonyl)anilino)-4-phenylsulfanylbutyl)piperidine-4-carbonyl)oxypropylphosphonic acid;APG
• Molecular Weight: 1281.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: N-arylpiperazines Phenylpiperazines Aminobenzenesulfonamides Sulfanilides Benzenesulfonyl compounds Piperidinecarboxylic acids Dialkylarylamines Thiophenol ethers Aniline and substituted anilines Phenylalkylamines Chlorobenzenes Fluorobenzenes Alkylarylthioethers Secondary alkylarylamines Aryl chlorides Aryl fluorides Organosulfonamides Organic phosphonic acids Sulfones Heteroaromatic compounds Aminosulfonyl compounds Trihalomethanes Carboxylic acid esters Trialkylamines Amino acids and derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Alkyl fluorides Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives Organophosphorus compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Phenylpiperazine - N-arylpiperazine - Aminobenzenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Piperidinecarboxylic acid - Aryl thioether - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Thiophenol ether - Chlorobenzene - Fluorobenzene - Halobenzene - Alkylarylthioether - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Piperidine - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Trihalomethane - Sulfenyl compound - Thioether - Secondary amine - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organochloride - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organophosphorus compound - Alkyl halide - Carbonyl group - Halomethane - Organosulfur compound - Alkyl fluoride - Organic oxide - Organonitrogen compound - Organic oxygen compound - Amine - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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)

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 200 mg/mL (156.02 mM; Need ultrasonic)
• Molecular Weight: 1281.900 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 24
• Exact Mass: 1280.3 Da
• Monoisotopic Mass: 1280.3 Da
• Topological Polar Surface Area: 275.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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