Standard InChI: InChI=1S/C22H26FN3O4/c1-14-7-5-6-8-17(14)21(29)26(13-19(27)24-22(2,3)4)12-16-10-9-15(11-18(16)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)
Standard InChI Key: MGNMWQTWYLWJEN-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1 10854 Activities
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Histone deacetylase 6 20808 Activities
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HAL-01 159 Activities
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HL-60 67320 Activities
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Jurkat 10389 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 415.47
Molecular Weight (Monoisotopic): 415.1907
AlogP: 2.81
#Rotatable Bonds: 6
Polar Surface Area: 98.74
Molecular Species: NEUTRAL
HBA: 4
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.96
CX Basic pKa:
CX LogP: 2.45
CX LogD: 2.44
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.50
Np Likeness Score: -1.81
References
1.Reßing N, Schliehe-Diecks J, Watson PR, Sönnichsen M, Cragin AD, Schöler A, Yang J, Schäker-Hübner L, Borkhardt A, Christianson DW, Bhatia S, Hansen FK.. (2022) Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia., 65 (22.0):[PMID:36351184][10.1021/acs.jmedchem.2c01418]
