Standard InChI: InChI=1S/C20H15ClF3N3OS/c1-12-2-5-14(6-3-12)26-19(29)27-25-11-15-7-9-18(28-15)16-10-13(20(22,23)24)4-8-17(16)21/h2-11H,1H3,(H2,26,27,29)/b25-11+
Phosphotyrosine protein phosphatase 409 Activities
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Tyrosine-protein phosphatase yopH 49 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 437.87
Molecular Weight (Monoisotopic): 437.0576
AlogP: 6.25
#Rotatable Bonds: 4
Polar Surface Area: 49.56
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.34
CX Basic pKa:
CX LogP: 6.53
CX LogD: 6.53
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.29
Np Likeness Score: -2.17
References
1.Sens L, de Souza ACA, Pacheco LA, Menegatti ACO, Mori M, Mascarello A, Nunes RJ, Terenzi H.. (2018) Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors., 26 (21):[PMID:30389409][10.1016/j.bmc.2018.10.030]
