GDC0834-racemate

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

MedKoo CAT#: 575836

CAS#: 1133432-46-8 (racemic)

Description: GDC0834-racemate is the racemic mixture of GDC-0834. GDC0834 is the R-isomer. GDC0834 is a potent and selective inhibitor of Bruton's tyrosine kinase (BTK), investigated as a potential treatment for rheumatoid arthritis. In vitro metabolite identification studies in hepatocytes revealed predominant formation of an inactive metabolite (M1) via amide hydrolysis in human. GDC-0834 was shown to be a potent reversible inhibitor of six known Aldehyde oxidase (AO) substrates with IC50 values ranging from 0.86 to 1.87 μM. Additionally, in silico modeling studies suggest that GDC-0834 is capable of binding in the active site of AO with the amide bond of GDC-0834 near the molybdenum cofactor (MoCo), orientated in such a way to enable potential nucleophilic attack on the carbonyl of the amide bond by the hydroxyl of MoCo. Together, the in vitro and in silico results suggest the involvement of AO in the amide hydrolysis of GDC-0834.

Chemical Structure

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GDC0834-racemate
CAS# 1133432-46-8 (racemic)
Instruction

Theoretical Analysis

MedKoo Cat#: 575836
Name: GDC0834-racemate
CAS#: 1133432-46-8 (racemic)
Chemical Formula: C33H36N6O3S
Exact Mass: 596.26
Molecular Weight: 596.750
Elemental Analysis: C, 66.42; H, 6.08; N, 14.08; O, 8.04; S, 5.37

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.
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Related CAS #: 1133432-49-1 (R-isomer)   . 1133432-50-4 (S-isomer)   1133432-46-8 (racemic)   1133432-47-9 (racemic TFA)    

Synonym: GDC-0834; GDC 0834; GDC0834

IUPAC/Chemical Name: Benzo(b)thiophene-2-carboxamide, N-(3-(6-((4-1,4-dimethyl-3-oxo-2-piperazinyl)phenyl)amino)-4,5-dihydro-4-methyl-5-oxo-2-pyrazinyl)-2-methylphenyl)-4,5,6,7-tetrahydro-

InChi Key: CDOOFZZILLRUQH-UHFFFAOYSA-N

InChi Code: InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)

SMILES Code: O=C(C1=CC(CCCC2)=C2S1)NC3=CC=CC(C(N=C4NC5=CC=C(C6N(C)CCN(C)C6=O)C=C5)=CN(C)C4=O)=C3C

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:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 596.75 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. Liu L, Halladay JS, Shin Y, Wong S, Coraggio M, La H, Baumgardner M, Le H, Gopaul S, Boggs J, Kuebler P, Davis JC Jr, Liao XC, Lubach JW, Deese A, Sowell CG, Currie KS, Young WB, Khojasteh SC, Hop CE, Wong H. Significant species difference in amide hydrolysis of GDC-0834, a novel potent and selective Bruton's tyrosine kinase inhibitor. Drug Metab Dispos. 2011 Oct;39(10):1840-9. doi: 10.1124/dmd.111.040840. Epub 2011 Jul 8. PMID: 21742900.

2. Young WB, Barbosa J, Blomgren P, Bremer MC, Crawford JJ, Dambach D, Gallion S, Hymowitz SG, Kropf JE, Lee SH, Liu L, Lubach JW, Macaluso J, Maciejewski P, Maurer B, Mitchell SA, Ortwine DF, Di Paolo J, Reif K, Scheerens H, Schmitt A, Sowell CG, Wang X, Wong H, Xiong JM, Xu J, Zhao Z, Currie KS. Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834. Bioorg Med Chem Lett. 2015 Mar 15;25(6):1333-7. doi: 10.1016/j.bmcl.2015.01.032. Epub 2015 Feb 7. PMID: 25701252.