Standard InChI: InChI=1S/C21H23F2N3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)
Standard InChI Key: RNFHRPRUPRPMND-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: 419.43
Molecular Weight (Monoisotopic): 419.1657
AlogP: 2.64
#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: 2.08
CX LogD: 2.07
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.50
Np Likeness Score: -1.84
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]
