Standard InChI: InChI=1S/C18H15F5N2O3/c1-8(2)25(7-9-3-5-10(6-4-9)17(26)24-28)18(27)11-12(19)14(21)16(23)15(22)13(11)20/h3-6,8,28H,7H2,1-2H3,(H,24,26)
Standard InChI Key: HTDWCWRHHQCVJF-UHFFFAOYSA-N
Associated Targets(Human)
MV4-11 7307 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 11 967 Activities
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MM1.S 1111 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 402.32
Molecular Weight (Monoisotopic): 402.1003
AlogP: 3.55
#Rotatable Bonds: 5
Polar Surface Area: 69.64
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.05
CX Basic pKa:
CX LogP: 3.33
CX LogD: 3.32
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.26
Np Likeness Score: -1.14
References
1.Gawel JM,Shouksmith AE,Raouf YS,Nawar N,Toutah K,Bukhari S,Manaswiyoungkul P,Olaoye OO,Israelian J,Radu TB,Cabral AD,Sina D,Sedighi A,de Araujo ED,Gunning PT. (2020) PTG-0861: A novel HDAC6-selective inhibitor as a therapeutic strategy in acute myeloid leukaemia., 201 [PMID:32615502][10.1016/j.ejmech.2020.112411]
2.Nawar N, Bukhari S, Adile AA, Suk Y, Manaswiyoungkul P, Toutah K, Olaoye OO, Raouf YS, Sedighi A, Garcha HK, Hassan MM, Gwynne W, Israelian J, Radu TB, Geletu M, Abdeldayem A, Gawel JM, Cabral AD, Venugopal C, de Araujo ED, Singh SK, Gunning PT.. (2022) Discovery of HDAC6-Selective Inhibitor NN-390 with in Vitro Efficacy in Group 3 Medulloblastoma., 65 (4.0):[PMID:35119267][10.1021/acs.jmedchem.1c01585]
