Cl-amidine

Ligand id: 8685

Name: Cl-amidine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 108.07
Molecular weight 310.12
XLogP 2.33
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Causey CP, Jones JE, Slack JL, Kamei D, Jones LE, Subramanian V, Knuckley B, Ebrahimi P, Chumanevich AA, Luo Y et al.. (2011)
The development of N-α-(2-carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine amide (o-F-amidine) and N-α-(2-carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine amide (o-Cl-amidine) as second generation protein arginine deiminase (PAD) inhibitors.
J. Med. Chem.54 (19): 6919-35. [PMID:21882827]
2. Jamali H, Khan HA, Stringer JR, Chowdhury S, Ellman JA. (2015)
Identification of multiple structurally distinct, nonpeptidic small molecule inhibitors of protein arginine deiminase 3 using a substrate-based fragment method.
J. Am. Chem. Soc.137 (10): 3616-21. [PMID:25742366]