BB-Cl-Yne

Name: BB-Cl-Yne
CAS#: 2219324-71-5
Chemical Formula: C28H26ClN5O
Exact Mass: 483.1826
Molecular Weight: 484.0
Elemental Analysis: C, 69.49; H, 5.41; Cl, 7.32; N, 14.47; O, 3.31

Description: BB-Cl-Yne is a cell-permeable derivative of the protein arginine deiminase (PAD) inhibitor BB-Cl-amidine that contains an alkyne moiety for use in click chemistry reactions. BB-Cl-Yne inhibits PAD1-4 and has been used for labeling PADs in cell-free and cell-based assays, followed by click reactions with azide-modified TAMRA or biotin reporters.

IUPAC/Chemical Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-4'-ethynyl-[1,1'-biphenyl]-4-carboxamide

InChi Key: RBCGEWKNPOWJEI-VWLOTQADSA-N

InChi Code: InChI=1S/C28H26ClN5O/c1-2-19-9-11-20(12-10-19)21-13-15-22(16-14-21)28(35)34-25(8-5-17-31-26(30)18-29)27-32-23-6-3-4-7-24(23)33-27/h1,3-4,6-7,9-16,25H,5,8,17-18H2,(H2,30,31)(H,32,33)(H,34,35)/t25-/m0/s1

SMILES Code: O=C(N[C@@H](CCCNC(CCl)=N)C1=NC2=C(C=CC=C2)N1)C(C=C3)=CC=C3C4=CC=C(C#C)C=C4

Appearance: Solid powder