Berotralstat Analog

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MedKoo CAT#: 464664

CAS#: unknown

Description: Berotralstat Analog is a novel inhibitor of plasma kallikrein.

Chemical Structure

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Berotralstat Analog
CAS# unknown
Instruction

Theoretical Analysis

MedKoo Cat#: 464664
Name: Berotralstat Analog
CAS#: unknown
Chemical Formula: C29H27FN6O
Exact Mass: 494.22
Molecular Weight: 494.574
Elemental Analysis: C, 70.43; H, 5.50; F, 3.84; N, 16.99; O, 3.23

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 @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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Synonym: Berotralstat Analog; Berotralstat-Analog; Destrifluoromethyl Berotralstat;

IUPAC/Chemical Name: (R)-1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl)((cyclopropylmethyl)amino)methyl)-2-fluorophenyl)-1H-pyrazole-5-carboxamide

InChi Key: IVDFZDWXPAMWHF-MUUNZHRXSA-N

InChi Code: InChI=1S/C29H27FN6O/c30-25-10-9-23(28(33-18-19-7-8-19)22-5-1-3-20(13-22)16-31)15-26(25)35-29(37)27-11-12-34-36(27)24-6-2-4-21(14-24)17-32/h1-6,9-15,19,28,33H,7-8,17-18,32H2,(H,35,37)/t28-/m1/s1

SMILES Code: NCC1=CC(N2C(C(NC3=CC([C@H](NCC4CC4)C5=CC=CC(C#N)=C5)=CC=C3F)=O)=CC=N2)=CC=C1

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: To be determined

Shelf Life: >2 years if stored properly

Drug Formulation: To be determined

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:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 494.57 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
Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Wedner HJ, Aygören-Pürsün E, Bernstein J, Craig T, Gower R, Jacobs JS, Johnston DT, Lumry W, Zuraw BL, Best JM, Iocca HA, Murray SC, Desai B, Nagy E, Sheridan WP, Kiani-Alikhan S. Randomized Trial of the Efficacy and Safety of Berotralstat (BCX7353) as an Oral Prophylactic Therapy for Hereditary Angioedema: Results of APeX-2 Through 48 Weeks (Part 2). J Allergy Clin Immunol Pract. 2021 Apr 15:S2213-2198(21)00445-1. doi: 10.1016/j.jaip.2021.03.057. Epub ahead of print. PMID: 33866032.

2: Lee A. Berotralstat: First Approval. Drugs. 2021 Feb;81(3):405-409. doi: 10.1007/s40265-021-01475-4. PMID: 33646555.

3: Ohsawa I, Honda D, Suzuki Y, Fukuda T, Kohga K, Morita E, Moriwaki S, Ishikawa O, Sasaki Y, Tago M, Chittick G, Cornpropst M, Murray SC, Dobo SM, Nagy E, Van Dyke S, Reese L, Best JM, Iocca H, Collis P, Sheridan WP, Hide M. Oral berotralstat for the prophylaxis of hereditary angioedema attacks in patients in Japan: A phase 3 randomized trial. Allergy. 2020 Nov 28. doi: 10.1111/all.14670. Epub ahead of print. PMID: 33247955.

4: Zuraw B, Lumry WR, Johnston DT, Aygören-Pürsün E, Banerji A, Bernstein JA, Christiansen SC, Jacobs JS, Sitz KV, Gower RG, Gagnon R, Wedner HJ, Kinaciyan T, Hakl R, Hanzlíková J, Anderson JT, McNeil DL, Fritz SB, Yang WH, Tachdjian R, Busse PJ, Craig TJ, Li HH, Farkas H, Best JM, Clemons D, Cornpropst M, Dobo SM, Iocca HA, Kargl D, Nagy E, Murray SC, Collis P, Sheridan WP, Maurer M, Riedl MA. Oral once-daily berotralstat for the prevention of hereditary angioedema attacks: A randomized, double-blind, placebo-controlled phase 3 trial. J Allergy Clin Immunol. 2020 Oct 21:S0091-6749(20)31484-6. doi: 10.1016/j.jaci.2020.10.015. Epub ahead of print. PMID: 33098856.

5: Hwang JR, Hwang G, Johri A, Craig T. Oral plasma kallikrein inhibitor BCX7353 for treatment of hereditary angioedema. Immunotherapy. 2019 Dec;11(17):1439-1444. doi: 10.2217/imt-2019-0128. Epub 2019 Oct 22. PMID: 31635497.