BIO5192

CAT: 0804-HY-107589-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No

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CAT#:0804-HY-107589-02Size:10 mM - 1 mL

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

BIO5192 is a selective and potent integrin α4β1 (VLA-4) inhibitor (KdIC50=1.8 nM) over a range of other integrins. BIO5192 results in a 30-fold increase in mobilization of murine hematopoietic stem and progenitors (HSPCs) over basal levels[1][2].

CAS Number

327613-57-0

UNSPSC

12352005

Target

Integrin

Type

Reference compound

Related Pathways

Cytoskeleton

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/bio5192.html

Purity

99.96

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

O=[S](N(CCC1)[C@@H]1C(N[C@H](C(O)=O)CCNC([C@H](CC(C)C)N(C)C(CC(C=C2)=CC=C2NC(NC(C=CC=C3)=C3C)=O)=O)=O)=O)(C4=CC(Cl)=CC(Cl)=C4)=O

Molecular Formula

C38H46Cl2N6O8S

Molecular Weight

817.78

References & Citations

[1]Ramirez P, et al. BIO5192, a small molecule inhibitor of VLA-4, mobilizes hematopoietic stem and progenitor cells. Blood. 2009;114 (7) :1340‐1343.|[2]Leone DR, et al. An assessment of the mechanistic differences between two integrin alpha 4 beta 1 inhibitors, the monoclonal antibody TA-2 and the small molecule BIO5192, in rat experimental autoimmune encephalomyelitis. J Pharmacol Exp Ther. 2003;305 (3) :1150‐1162.

Shipping Conditions

Blue Ice

Storage Conditions

-20°C, 3 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

α2β1; α4β1; α4β7; α9β1

Chemical Information

Bio-5192

CAS Number	327613-57-0
PubChem CID	10350459
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
Molecular Formula	C38H46Cl2N6O8S
Molecular Weight	817.8
XLogP	5.3
Topological Polar Surface Area	203
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Heavy Atom Count	55
Formal Charge	0
Complexity	1430

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

InChI

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

InChIKey

MNQBPRHHZPXCKZ-ZDCRTTOTSA-N

Chemical Structure

2D Structure

CAS: 327613-57-0

CID: 10350459

Formula: C38H46Cl2N6O8S

MW: 817.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	817.8
XLogP3	5.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Exact Mass	816.2474890
Monoisotopic Mass	816.2474890
Topological Polar Surface Area	203 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1430
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19191525-01	BIO5192 hydrate

BIO5192

Chemical Information

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