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Table 1 In silico predictions of MAKV-8 drug-likeness and oral bioavailability

From: Novel HDAC inhibitor MAKV-8 and imatinib synergistically kill chronic myeloid leukemia cells via inhibition of BCR-ABL/MYC-signaling: effect on imatinib resistance and stem cells

Method

Parameter (unit)

Values

Theoretical

MAKV-8

SAHA

PXD-101

LBH-589

Lipinski’s rule of five

Volume (Å3)

NA

411.02

255.64

266.11

330.62

miLogP

≤ 5

3.49

2.47

2.19

3.19

MW (Da)

≤ 500

446.5

264.32

318.35

349.43

n-OHNH

≤ 5

4

3

3

4

n-ON

≤ 10

10

5

6

5

Ghose filter

n-atoms

20 ≤ × ≤ 70

32

19

22

26

Veber’s rule

n-rotb

≤ 10

12

8

5

7

TPSA (Å2)

≤ 140

142.79

78.42

95.5

77.14

Absorption

BBBP

0.1 ≤ MA ≤ 2

0.12

0.22

0.18

1.16

IA (%)

≥ 70

76.68

84.53

89.94

89.23

PPB (%)

< 90

82.82

72.16

94.26

78.3

Toxicity

Rat

NA

Negative

Negative

Negative

Negative

  1. BBBP blood-brain barrier penetration, IA intestinal absorption, MA middle absorption, miLogP octanol-water partition coefficient, MW molecular weight, n-atoms number of atoms, n-OHNH number of hydrogen bond donors, n-ON number of hydrogen bond acceptors, n-rotb number of rotatable bonds, NA not applicable, PPB plasma protein binding, TPSA topological polar surface area