Ligand id: 8322

Name: ML290

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 109.95
Molecular weight 506.11
XLogP 5.71
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Xiao J, Chen CZ, Huang Z, Agoulnik IU, Ferrer M, Southall N, Hu X, Zheng W, Agoulnik AI, Marugan JJ. (2010)
Discovery, optimization, and biological activity of the first potent and selective small-molecule agonist series of human relaxin receptor 1 (RXFP1).
Probe Reports from the NIH Molecular Libraries Program,. [PMID:23905199]
2. Xiao J, Huang Z, Chen CZ, Agoulnik IU, Southall N, Hu X, Jones RE, Ferrer M, Zheng W, Agoulnik AI et al.. (2013)
Identification and optimization of small-molecule agonists of the human relaxin hormone receptor RXFP1.
Nat Commun, 4: 1953. [PMID:23764525]