Table 1 Physico-chemical properties of selected hit compounds.

From: Novel Small Molecules Targeting the Intrinsically Disordered Structural Ensemble of α-Synuclein Protect Against Diverse α-Synuclein Mediated Dysfunctions

 

152 linked array hits

65 compounds resynthesized

Min

Max

Mean

Median

Min

Max

Mean

Median

MW (Da)

150

499

340

338

151

488

325

336

ClogP

−1.07

4.86

2.57

2.88

−1.34

5.03

2.36

2.45

#ACCEPTORS

1

6

3.36

3

1

5

3.11

3

#DONORS

1

6

2.72

3

1

5

2.6

3

#ROTBONDS

1

10

5.97

6

1

10

5.46

5

#RINGCOUNT

1

5

2.66

3

1

4

2.54

2

HAC

11

35

24.21

24

11

34

23.22

24

TPSA

21

157

83.27

84

21

137

80.87

79

  1. Analysis of the physico-chemical properties for the 152 representative hit compounds selected from the initial pool of 563 hits identified by the HT-CM-SPR screen of monomeric αSyn, as well as for the 65 resynthesized compounds. For immobilization to the chip surface all library compounds were tethered to the chip via a linker group R. In order to calculate the ClogP, H-bond acceptor count, H-bond donor count, the count of rotatable bonds and TPSA (topological polar surface area) for the 152 array hits, this R-group was virtually replaced by a carbon. For the calculation of the molecular weight (MW) and Heavy Atom Count (HAC) the R group was replaced by a hydrogen atom. For the 65 resynthesized compounds, the linker group R at the attachment point at the compound was synthetically replaced by other groups such as methyl groups, which are included in the calculation of all properties.
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