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(3S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((1S,3R)-1-methyl-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-ium-1-yl)butanoate , CAS No.S609430, Inhibitor of integrin; beta 1 subunit (fibronectin receptor; beta polypeptide; antigen CD29 includes MDF2; MSK12);Inhibitor of integrin; beta 3 subunit (platelet glycoprotein IIIa; antigen CD61);Inhibitor of integrin; beta 5 subunit;Inhibitor of integrin;

Moligand™

PubChem CID: 139030528

Item Number

S609430

Grouped product items
SKU	Size	Availability	Price	Qty
S609430-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$700.90
S609430-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

View related series

integrin，beta 1 subunit (fibronectin receptor，beta polypeptide，antigen CD29 includes MDF2，MSK12) Inhibitor integrin，beta 3 subunit (platelet glycoprotein IIIa，antigen CD61) Inhibitor integrin，beta 5 subunit Inhibitor integrin，beta 6 subunit Inhibitor integrin，beta 8 subunit Inhibitor

Basic Description

Synonyms	compound 7
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of integrin; beta 1 subunit (fibronectin receptor; beta polypeptide; antigen CD29 includes MDF2; MSK12);Inhibitor of integrin; beta 3 subunit (platelet glycoprotein IIIa; antigen CD61);Inhibitor of integrin; beta 5 subunit;Inhibitor of integrin;

Associated Targets

ITGB5 Tbio Integrin beta-5 0 Activities

Discover Target: ITGB5

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

ITGB8 Tbio Integrin beta-8 0 Activities

Discover Target: ITGB8

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

ITGB3 Tclin Integrin beta-3 0 Activities

Discover Target: ITGB3

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

ITGB6 Tbio Integrin beta-6 0 Activities

Discover Target: ITGB6

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 0 Activities

Discover Target: KCNH2

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

ITGB1 Tclin Integrin beta-1 0 Activities

Discover Target: ITGB1

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

ITGAV Tchem Integrin alpha-V 0 Activities

Discover Target: ITGAV

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

Names and Identifiers

IUPAC Name	(3S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((1S,3R)-1-methyl-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-ium-1-yl)butanoate
INCHI	InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35+/m1/s1
InChi Key	BXOSGYRJKCYDLH-YAYCEGLDSA-N
Canonical SMILES	[O-]C(=O)C[C@@H](c1cccc(c1)n1nc(cc1C)C)C[N@@+]1(C)CC[C@H](C1)CCc1ccc2c(n1)NCCC2
Isomeric SMILES	CC1=CC(=NN1C2=CC=CC(=C2)[C@H](CC(=O)[O-])C[N@+]3(CC[C@H](C3)CCC4=NC5=C(CCCN5)C=C4)C)C
PubChem CID	139030528

References

1. Kapp TG, Rechenmacher F, Neubauer S, Maltsev OV, Cavalcanti-Adam EA, Zarka R, Reuning U, Notni J, Wester HJ, Mas-Moruno C et al.. (2017) A Comprehensive Evaluation of the Activity and Selectivity Profile of Ligands for RGD-binding Integrins.. Sci Rep, 7 (3): (39805). [PMID:28074920]
2. Sheldrake HM, Patterson LH. (2014) Strategies to inhibit tumor associated integrin receptors: rationale for dual and multi-antagonists.. J Med Chem, 57 (15): (6301-15). [PMID:24568695]
3. Miller LM, Pritchard JM, Macdonald SJF, Jamieson C, Watson AJB. (2017) Emergence of Small-Molecule Non-RGD-Mimetic Inhibitors for RGD Integrins.. J Med Chem, 60 (8): (3241-3251). [PMID:28135089]
4. Cirkel GA, Kerklaan BM, Vanhoutte F, Van der Aa A, Lorenzon G, Namour F, Pujuguet P, Darquenne S, de Vos FY, Snijders TJ et al.. (2016) A dose escalating phase I study of GLPG0187, a broad spectrum integrin receptor antagonist, in adult patients with progressive high-grade glioma and other advanced solid malignancies.. Invest New Drugs, 34 (2): (184-92). [PMID:26792581]
5. Hatley RJD, Macdonald SJF, Slack RJ, Le J, Ludbrook SB, Lukey PT. (2018) An αv-RGD Integrin Inhibitor Toolbox: Drug Discovery Insight, Challenges and Opportunities.. Angew Chem Int Ed Engl, 57 (13): (3298-3321). [PMID:28944552]
6. Barrett TN, Taylor JA, Barker D, Procopiou PA, Thompson JDF, Barrett J, Le J, Lynn SM, Pogany P, Pratley C et al.. (2019) Profile of a Highly Selective Quaternized Pyrrolidine Betaine α_vβ₆ Integrin Inhibitor-(3S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((1S and 1R,3R)-1-methyl-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-ium-1-yl)butanoate Synthesized by Stereoselective Methylation.. J Med Chem, 62 (16): (7543-7556). [PMID:31381331]

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