JBJ-04-125-02

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

MedKoo CAT#: 558957

CAS#: 2140807-05-0 (racemic)

Description: JBJ-04-125-02 is a mutant-selective EGFR allosteric inhibitor with potential anticancer activity. As a single agent, it can inhibit cell proliferation and EGFRL858R/T790M/C797S signaling in vitro and in vivo. The combination of osimertinib and JBJ-04-125-02 results in an increase in apoptosis, a more effective inhibition of cellular growth, and an increased efficacy in vitro and in vivo compared with either single agent alone. Note: JBJ-04-125-02 is a racemic mixture, which was described in Cancer Discov. 2019 Jul;9(7):926-943.


Chemical Structure

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JBJ-04-125-02
CAS# 2140807-05-0 (racemic)

Theoretical Analysis

MedKoo Cat#: 558957
Name: JBJ-04-125-02
CAS#: 2140807-05-0 (racemic)
Chemical Formula: C29H26FN5O3S
Exact Mass: 543.174
Molecular Weight: 543.68
Elemental Analysis: C, 64.07; H, 4.82; F, 3.49; N, 12.88; O, 8.83; S, 5.90

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Related CAS #: 2140807-05-0 (racemic)   2060610-53-7 (R-isomer)    

Synonym: JBJ-04-125-02, JBJ04-125-02; JBJ 04-125-02; JBJ-0412502, JBJ0412502; JBJ 0412502; JBJ-04-125-02 racemate;

IUPAC/Chemical Name: 2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-6-(4-(piperazin-1-yl)phenyl)isoindolin-2-yl)-N-(thiazol-2-yl)acetamide

InChi Key: VHQVOTINPRYDAO-UHFFFAOYSA-N

InChi Code: InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)

SMILES Code: O=C(C(N1C(C(C=C(C2=CC=C(N3CCNCC3)C=C2)C=C4)=C4C1)=O)C5=C(O)C=CC(F)=C5)NC6=NC=CS6

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

Preparing Stock Solutions

The following data is based on the product molecular weight 543.68 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: Maity S, Pai KSR, Nayak Y. Advances in targeting EGFR allosteric site as anti-NSCLC therapy to overcome the drug resistance. Pharmacol Rep. 2020 Aug;72(4):799-813. doi: 10.1007/s43440-020-00131-0. Epub 2020 Jul 14. PMID: 32666476; PMCID: PMC7381467.

2: To C, Jang J, Chen T, Park E, Mushajiang M, De Clercq DJH, Xu M, Wang S, Cameron MD, Heppner DE, Shin BH, Gero TW, Yang A, Dahlberg SE, Wong KK, Eck MJ, Gray NS, Jänne PA. Single and Dual Targeting of Mutant EGFR with an Allosteric Inhibitor. Cancer Discov. 2019 Jul;9(7):926-943. doi: 10.1158/2159-8290.CD-18-0903. Epub 2019 May 15. PMID: 31092401; PMCID: PMC6664433.