Standard InChI: InChI=1S/C24H13BrF5NO5S2/c25-13-4-9-20(17(11-13)36-24(28,29)30)38(34,35)31-14-3-1-2-12(10-14)18-7-8-19(37-18)23(33)21-15(26)5-6-16(32)22(21)27/h1-11,31-32H
Standard InChI Key: FUEBVUVFPJRPIE-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Associated Targets(non-human)
Estradiol 17-beta-dehydrogenase 1 138 Activities
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Estradiol 17-beta-dehydrogenase 1 16 Activities
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Estradiol 17-beta-dehydrogenase 2 138 Activities
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Estradiol 17-beta-dehydrogenase 2 21 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: 634.40
Molecular Weight (Monoisotopic): 632.9339
AlogP: 7.09
#Rotatable Bonds: 7
Polar Surface Area: 92.70
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.81
CX Basic pKa:
CX LogP: 7.66
CX LogD: 6.99
Aromatic Rings: 4
Heavy Atoms: 38
QED Weighted: 0.17
Np Likeness Score: -1.32
References
1.Abdelsamie AS, Bey E, Gargano EM, van Koppen CJ, Empting M, Frotscher M.. (2015) Towards the evaluation in an animal disease model: Fluorinated 17β-HSD1 inhibitors showing strong activity towards both the human and the rat enzyme., 103 [PMID:26322835][10.1016/j.ejmech.2015.08.030]
