razuprotafib - Moligand™ , Receptor-type tyrosine-protein phosphatase beta inhibitor, CAS No.1008510-37-9, Receptor-type tyrosine-protein phosphatase beta inhibitor

CAS: 1008510-37-9 Cat. No.: R613105 Molecular Weight: 586.7 PubChem CID: 46700782

GRADE & PURITY Moligand™

Synonyms

Compound AA34 [US10220048] | AKOS040742534 | Razuprotafib [USAN] | RAZUPROTAFIB [WHO-DD] | N-(4-{(2S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido}-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl}phenyl)sulfamic acid | Razuprotafib | MS-30484 | N-(4

Storage

Room temperature

Specifications

Synonyms

Compound AA34 [US10220048] | AKOS040742534 | Razuprotafib [USAN] | RAZUPROTAFIB [WHO-DD] | N-(4-{(2S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido}-2-[2-(thiophen-2-yl)-1, 3-thiazol-4-yl]ethyl}phenyl)sulfamic acid | Razuprotafib | MS-30484 | N-(4

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Receptor-type tyrosine-protein phosphatase beta inhibitor

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: COC(=O)N[C@H](C(=O)N[C@H](c1csc(n1)c1cccs1)Cc1ccc(cc1)NS(=O)(=O)O)Cc1ccccc1
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• InChIKey: KWJDHELCGJFUHW-SFTDATJTSA-N
• INCHI: 1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1
• Isomeric SMILES: COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)NS(=O)(=O)O)C3=CSC(=N3)C4=CC=CS4
• PubChem CID: 46700782
• Molecular Weight: 586.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid amides Sulfanilides Amphetamines and derivatives 2,4-disubstituted thiazoles Sulfuric acid monoamides Fatty amides Thiophenes Methylcarbamates Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Sulfanilide - Amphetamine or derivatives - 2,4-disubstituted 1,3-thiazole - Sulfuric acid monoamide - Benzenoid - Fatty amide - Fatty acyl - Monocyclic benzene moiety - Organic sulfuric acid or derivatives - Carbamic acid ester - Methylcarbamate - Thiazole - Thiophene - Heteroaromatic compound - Azole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (0 Activities)

Discover Target: PTPRB

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 586.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 586.101 Da
• Monoisotopic Mass: 586.101 Da
• Topological Polar Surface Area: 212.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 906.000
• 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