BIO 5192 - ≥98%(HPLC) , CAS No.327613-57-0

CAS: 327613-57-0 Cat. No.: B286648 Summenformel: C₃₈H₄₆Cl₂N₆O₈S Molekulargewicht: 817.78

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S)-2-[[[(2S)-1-[(3,5-Dichlorophenyl)sulfonyl]-2-pyrrolidinyl]carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl[2-[4-[[[(2-methylphenyl)amino]carbonyl]amino]phenyl]acetyl]amino]-1-oxopentyl]amino]butanoic acid | CNA61357 | bio5192 | BIO-5192 | (2(S)-[1-(3,5-Di

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

(2S)-2-[[[(2S)-1-[(3,5-Dichlorophenyl)sulfonyl]-2-pyrrolidinyl]carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl[2-[4-[[[(2-methylphenyl)amino]carbonyl]amino]phenyl]acetyl]amino]-1-oxopentyl]amino]butanoic acid | CNA61357 | bio5192 | BIO-5192 | (2(S)-[1-(3,5-Di

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Hochselektiver und potenter Inhibitor von Integrinα4β1 (Very Late Antigen-4; VLA-4) (Kd< 10 pM). Selectively bindsα4β1over a range of other integrins (IC50values are 1.8, 138, 1053, > 500 und > 10.000 nM fürα4β1,α9β1,α2β1,α4β7undαIIbβ3, jeweils). Induzier

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N(C)C(CC(C)C)C(=O)NCCC(C(=O)O)NC(=O)C3CCCN3S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

IUPAC Name

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

InChIKey

MNQBPRHHZPXCKZ-ZDCRTTOTSA-N

INCHI

1S/C38H46Cl2N6O8S/c1-23(2)18-33(45(4)34(47)19-25-11-13-28(14-12-25)42-38(52)44-30-9-6-5-8-24(30)3)35(48)41-16-15-31(37(50)51)43-36(49)32-10-7-17-46(32)55(53,54)29-21-26(39)20-27(40)22-29/h5-6,8-9,11-14,20-23,31-33H,7,10,15-19H2,1-4H3,(H,41,48)(H,43,49)(H,50,51)(H2,42,44,52)/t31-,32-,33-/m0/s1

Isomere SMILES

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

Molekulargewicht

817.78

Reaxy-Rn

14144073

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14144073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Leucine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Benzenesulfonamides N-phenylureas Phenylacetamides Benzenesulfonyl compounds Pyrrolidinecarboxamides Dichlorobenzenes Toluenes Aryl chlorides N-acyl amines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Secondary carboxylic acid amides Ureas Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - Phenylacetamide - N-phenylurea - Benzenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonyl group - 1,3-dichlorobenzene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - N-acyl-amine - Benzenoid - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Sulfonyl - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Urea - Carboxamide group - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic oxide - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organochloride - Aromatic heteromonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 81.78, Max Conc. mM: 100
• Molekulargewicht: 817.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 816.247 Da
• Monoisotopic Mass: 816.247 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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