Valategrast HCl

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MedKoo CAT#: 558279

CAS#: 828271-96-1

Description: Valategrast HCl is a dual antagonist of integrin α4β1 (VLA-4) for the potential treatment of asthma.

Chemical Structure

Valategrast HCl
CAS# 828271-96-1

Theoretical Analysis

MedKoo Cat#: 558279
Name: Valategrast HCl
CAS#: 828271-96-1
Chemical Formula: C30H33Cl4N3O4
Exact Mass: 0.00
Molecular Weight: 641.411
Elemental Analysis: C, 56.18; H, 5.19; Cl, 22.11; N, 6.55; O, 9.98

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales or click below button.
Note: Price will be listed if it is available in the future.

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 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

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).

HS Tariff Code: 2934.99.9001

Product Data:

Preparing Stock Solutions

The following data is based on the product molecular weight 641.411000000000000000000000000000 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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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.