Standard InChI: InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-24-19-18(10-23-26(19)17-11-28-12-17)20(27)25(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
Standard InChI Key: ZWVGXDSXGJSYMX-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-5 45555 Activities
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PEO1 53 Activities
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Aldehyde dehydrogenase 1A3 336 Activities
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Aldehyde dehydrogenase 509 Activities
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Retinal dehydrogenase 2 226 Activities
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Aldehyde dehydrogenase 1A1 77053 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: 408.46
Molecular Weight (Monoisotopic): 408.1056
AlogP: 3.58
#Rotatable Bonds: 5
Polar Surface Area: 61.94
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.15
CX LogD: 4.15
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.37
Np Likeness Score: -2.14
References
1.Huddle BC, Grimley E, Buchman CD, Chtcherbinine M, Debnath B, Mehta P, Yang K, Morgan CA, Li S, Felton J, Sun D, Mehta G, Neamati N, Buckanovich RJ, Hurley TD, Larsen SD.. (2018) Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy., 61 (19):[PMID:30221940][10.1021/acs.jmedchem.8b00930]
