PAD2-IN-1, a benzimidazole-based derivative, is a potent and selective protein arginine deiminase 2 (PAD2) inhibitor. PAD2-IN-1 shows superior selectivity for PAD2 over PAD4 (95-fold) and PAD3 (79-fold).

Product information

CAS Number: 2095109-82-1

Molecular Weight: 480.53

Formula: C25H29FN6O3

Chemical Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-ethoxy-1-methyl-1H-1,3-benzodiazol-2-yl)butyl]-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

Smiles: CCOC1=CC=CC2=C1N=C([C@H](CCCN=C(N)CF)NC(=O)C1=CC=CC3CNC(=O)C=31)N2C

InChiKey: AKTTZWGLDIDSGC-KRWDZBQOSA-N

InChi: InChI=1S/C25H29FN6O3/c1-3-35-19-11-5-10-18-22(19)31-23(32(18)2)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1

Technical Data

Appearance: Solid Power

Purity: ≥98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis

Storage Condition: Dry, dark and -20 ^oC for 1 year or refer to the Certificate of Analysis.

Shelf Life: ≥12 months if stored properly.

Stock Solution Storage: 0 - 4 ^oC for 1 month or refer to the Certificate of Analysis.

Drug Formulation: To be determined

HS Tariff Code: 382200

How to use

In Vitro:

In the target engagement assay, the EC 50 of PAD2-IN-1 (compound 32a) is 8.3 μM in HEK293T/PAD2 cells, the enhanced potency of PAD2-IN-1 overcomes its relatively poor ability to enter cells. PAD2-IN-1 (compound 32a; 1-25 μM) treatment strongly inhibits histone H3 citrullination with an EC 50 of 2.7 μM in HEK293T/PAD2 cells.

Products are for research use only. Not for human use.