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MedKoo Cat#: 329450 | Name: Anatibant

Description:

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

Anatibant, also known as LF 16-0687, is a potent non-peptide bradykinin B2 receptor antagonist. Anatibant reduces intracranial hypertension and histopathological damage after experimental traumatic brain injury. The inhibition of bradykinin B2 receptors seems to be a promising treatment option for traumatic brain injury.

Chemical Structure

Anatibant
Anatibant
CAS#209733-45-9 (free base)

Theoretical Analysis

MedKoo Cat#: 329450

Name: Anatibant

CAS#: 209733-45-9 (free base)

Chemical Formula: C34H36Cl2N6O5S

Exact Mass:

Molecular Weight: 711.66

Elemental Analysis: C, 57.38; H, 5.10; Cl, 9.96; N, 11.81; O, 11.24; S, 4.50

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.
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Related CAS #
1332585-65-5 (mseylate) 209733-45-9 (free base)
Synonym
Anatibant; LF 16-0687; LF-16-0687; LF16-0687; LF 160687; LF-160687; LF160687. LF 16-0687Ms
IUPAC/Chemical Name
(2S)-N-(3-(4-Carbamimidoylbenzamido)propyl)-1-(2,4-dichloro-3-((2,4-dimethyl-8-quinolyloxy)methyl)phenylsulfonyl)pyrrolidine-2-carboxamide
InChi Key
XUHBBTKJWIBQMY-MHZLTWQESA-N
InChi Code
InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
SMILES Code
O=C([C@H]1N(S(=O)(C2=CC=C(Cl)C(COC3=C4N=C(C)C=C(C)C4=CC=C3)=C2Cl)=O)CCC1)NCCCNC(C5=CC=C(C(N)=N)C=C5)=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
>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
More Info
Related CAS# 209733-45-9 (Anatibant free base) 515880-69-0 (Anatibant mesylate)

Preparing Stock Solutions

The following data is based on the product molecular weight 711.66 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
1: Simmon VF. Response to: The BRAIN TRIAL: a randomised, placebo controlled trial of a Bradykinin B2 receptor antagonist (Anatibant) in patients with traumatic brain injury. Trials. 2009 Dec 3;10:110; author reply 111. doi: 10.1186/1745-6215-10-110. PubMed PMID: 19958522; PubMed Central PMCID: PMC2797007. 2: Shakur H, Andrews P, Asser T, Balica L, Boeriu C, Quintero JD, Dewan Y, Druwé P, Fletcher O, Frost C, Hartzenberg B, Mantilla JM, Murillo-Cabezas F, Pachl J, Ravi RR, Rätsep I, Sampaio C, Singh M, Svoboda P, Roberts I. The BRAIN TRIAL: a randomised, placebo controlled trial of a Bradykinin B2 receptor antagonist (Anatibant) in patients with traumatic brain injury. Trials. 2009 Dec 3;10:109. doi: 10.1186/1745-6215-10-109. PubMed PMID: 19958521; PubMed Central PMCID: PMC2794266. 3: Zweckberger K, Plesnila N. Anatibant, a selective non-peptide bradykinin B2 receptor antagonist, reduces intracranial hypertension and histopathological damage after experimental traumatic brain injury. Neurosci Lett. 2009 Apr 24;454(2):115-7. doi: 10.1016/j.neulet.2009.02.014. PubMed PMID: 19429066. 4: Ongali B, Hellal F, Rodi D, Plotkine M, Marchand-Verrecchia C, Pruneau D, Couture R. Autoradiographic analysis of mouse brain kinin B1 and B2 receptors after closed head trauma and ability of Anatibant mesylate to cross the blood-brain barrier. J Neurotrauma. 2006 May;23(5):696-707. PubMed PMID: 16689671. 5: Marmarou A, Guy M, Murphey L, Roy F, Layani L, Combal JP, Marquer C; American Brain Injury Consortium.. A single dose, three-arm, placebo-controlled, phase I study of the bradykinin B2 receptor antagonist Anatibant (LF16-0687Ms) in patients with severe traumatic brain injury. J Neurotrauma. 2005 Dec;22(12):1444-55. PubMed PMID: 16379582.