MLN-3897 citrate | CAS# 891862-87-6 | Biochemical

MedKoo Cat#: 575128 | Name: MLN-3897 citrate

Description:

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

MLN-3897 citrate is a C-C Motif Chemokine Receptor 1 (CCR1) antagonist potentially for the treatment of multiple sclerosis and rheumatoid arthritis.

Chemical Structure

MLN-3897 citrate

CAS#891862-87-6

Theoretical Analysis

MedKoo Cat#: 575128

Name: MLN-3897 citrate

CAS#: 891862-87-6

Chemical Formula: C38H45ClN2O10

Exact Mass: 724.2763

Molecular Weight: 725.23

Elemental Analysis: C, 62.93; H, 6.25; Cl, 4.89; N, 3.86; O, 22.06

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.

Bulk Inquiry

Related CAS #

No Data

Synonym

AVE-9897 citrate; MLN-3897 citrate

IUPAC/Chemical Name

(1)Benzoxepino(3,4-b)pyridine-7-methanol, 5-(3-((4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethyl-1-piperidinyl)propylidene)-5,11-dihydro-alpha,alpha-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)

InChi Key

NIEVJXSHSCNCLW-VHAXWJLBSA-N

InChi Code

1S/C32H37ClN2O3.C6H8O7/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b25-8+;/t32-;/m0./s1

SMILES Code

CC(C)(O)c1ccc2OCc3ncccc3\C(=C/CCN4CC[C@](O)(c5ccc(Cl)cc5)C(C)(C)C4)\c2c1.OC(=O)CC(O)(CC(=O)O)C(=O)O

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

>3 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

More Info

Instruction

View handling instruction

Preparing Stock Solutions

The following data is based on the product molecular weight 725.23 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.

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

1: Pusalkar S, Plesescu M, Milton M, Balani SK, Chowdhury S, Prakash S. Metabolism, Excretion and Pharmacokinetics of MLN3897, a CCR1 Antagonist, in Humans. Drug Metab Lett. 2016;10(1):22-37. PubMed PMID: 26031460. 2: Vergunst CE, Gerlag DM, von Moltke L, Karol M, Wyant T, Chi X, Matzkin E, Leach T, Tak PP. MLN3897 plus methotrexate in patients with rheumatoid arthritis: safety, efficacy, pharmacokinetics, and pharmacodynamics of an oral CCR1 antagonist in a phase IIa, double-blind, placebo-controlled, randomized, proof-of-concept study. Arthritis Rheum. 2009 Dec;60(12):3572-81. doi: 10.1002/art.24978. PubMed PMID: 19950299. 3: Lu C, Balani SK, Qian MG, Prakash SR, Ducray PS, von Moltke LL. Quantitative prediction and clinical observation of a CYP3A inhibitor-based drug-drug interactions with MLN3897, a potent C-C chemokine receptor-1 antagonist. J Pharmacol Exp Ther. 2010 Feb;332(2):562-8. doi: 10.1124/jpet.109.161893. PubMed PMID: 19889796.