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

CAS: 327613-57-0 Cat. No.: B286648 Molecular Weight: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Highly selective and potent inhibitor of integrinα4β1(Very Late Antigen-4; VLA-4) (Kd< 10 pM). Selectively bindsα4β1over a range of other integrins (IC50values are 1.8, 138, 1053, > 500 and > 10, 000 nM forα4β1, α9β1, α2β1, α4β7andαIIbβ3, respectively). Induc

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%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 817.78
• Reaxy-Rn: 14144073
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14144073&ln=

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 81.78, Max Conc. mM: 100
• Molecular Weight: 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