BMS-P5 free base - ≥98% , CAS No.1550371-22-6

CAS: 1550371-22-6 Cat. No.: B414440 Molecular Weight: 472.6 PubChem CID: 118158953

GRADE & PURITY ≥98%

Synonyms

EX-A4667 | BMS-P5 | ((2S,5R)-5-Amino-2-methylpiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BMS-P5 free base is a specific and orally active peptidylarginine deiminase 4 (PAD4) inhibitor. BMS-P5 free base blocks MM-induced NET formation and delays progression of MM in a syngeneic mouse model

Specifications

Synonyms

EX-A4667 | BMS-P5 | ((2S, 5R)-5-Amino-2-methylpiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-pyrrolo[2, 3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BMS-P5 (EX-A4667) is a specific and orally active inhibitor of peptidylarginine deiminase 4 (PAD4).

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: CC1CCC(CN1C(=O)C2=CC3=C(C(=C2)OC)N(C(=N3)C4=CC5=C(N4CC6CC6)N=CC=C5)C)N
• IUPAC Name: [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• InChIKey: PXJXCBYHGJEEJH-OXJNMPFZSA-N
• INCHI: 1S/C27H32N6O2/c1-16-6-9-20(28)15-32(16)27(34)19-11-21-24(23(13-19)35-3)31(2)26(30-21)22-12-18-5-4-10-29-25(18)33(22)14-17-7-8-17/h4-5,10-13,16-17,20H,6-9,14-15,28H2,1-3H3/t16-,20+/m0/s1
• Isomeric SMILES: C[C@H]1CC[C@H](CN1C(=O)C2=CC3=C(C(=C2)OC)N(C(=N3)C4=CC5=C(N4CC6CC6)N=CC=C5)C)N
• PubChem CID: 118158953
• Molecular Weight: 472.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Benzimidazoles Anisoles Methylpyridines Alkyl aryl ethers Substituted pyrroles N-substituted imidazoles N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Benzimidazole - Anisole - Methylpyridine - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Pyridine - N-substituted imidazole - N-acyl-amine - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 472.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 472.259 Da
• Monoisotopic Mass: 472.259 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 779.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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