Valategrast HCl

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 529516

CAS#: 828271-96-1

Description: Valategrast is a dual antagonist of integrin α4β1 (VLA-4) for the potential reatment of Asthma


Price and Availability

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Valategrast HCl is not in stock, but may be available through custom synthesis. For cost-effective reason, minimum 1 gram order is requested. The product will be characterized by NMR, HPLC and MS analysis. Purity (HPLC) is usually >98%. CoA, QC data, MSDS will be provided when product is successfully made. The estimated lead time is 2-3 months. Please send email to sales@medkoo.com to inquire quote.


Chemical Structure

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Theoretical Analysis

MedKoo Cat#: 529516
Name: Valategrast HCl
CAS#: 828271-96-1
Chemical Formula: C30H33Cl4N3O4
Exact Mass:
Molecular Weight: 641.411
Elemental Analysis: C, 56.18; H, 5.19; Cl, 22.11; N, 6.55; O, 9.98


Related CAS #: 828271-96-1 (HCl)   220847-86-9 (free)  

Synonym: R-411; RO-0272441; RO-27-2441; R411; RO0272441; RO27244; R 411; RO 0272441; RO 27 2441

IUPAC/Chemical Name: 2-(diethylamino)ethyl (S)-2-(2-chloro-6-methylbenzamido)-3-(4-(2,6-dichlorobenzamido)phenyl)propanoate hydrochloride

InChi Key: CNNHYZRRGXZIIA-UQIIZPHYSA-N

InChi Code: InChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1

SMILES Code: O=C(OCCN(CC)CC)[C@H](CC1=CC=C(NC(C2=C(Cl)C=CC=C2Cl)=O)C=C1)NC(C3=C(C)C=CC=C3Cl)=O.[H]Cl


Technical Data

Appearance:
Solid powder

Purity:
>98% (or refer to the Certificate of Analysis)

Shipping Condition:
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition:
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility:
Soluble in DMSO

Shelf Life:
>2 years if stored properly

Drug Formulation:
This drug may be formulated in DMSO

Stock Solution Storage:
0 - 4 C for short term (days to weeks), or -20 C for long term (months).

Harmonized System Code:
293490


References

1: Halland N, Blum H, Buning C, Kohlmann M, Lindenschmidt A. Small Macrocycles As Highly Active Integrin α2β1 Antagonists. ACS Med Chem Lett. 2014 Jan 10;5(2):193-8. doi: 10.1021/ml4004556. PubMed PMID: 24900800; PubMed Central PMCID: PMC4027761.

2: Woodside DG, Vanderslice P. Cell adhesion antagonists: therapeutic potential in asthma and chronic obstructive pulmonary disease. BioDrugs. 2008;22(2):85-100. Review. PubMed PMID: 18345706.