Standard InChI: InChI=1S/C28H21NO4S/c30-24-9-5-6-19(18-24)20-12-14-26-21(16-20)13-15-27(31)28(26)22-7-4-8-23(17-22)29-34(32,33)25-10-2-1-3-11-25/h1-18,29-31H
Standard InChI Key: JLXZFOKLMHPLGF-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Estrogen receptor beta 9272 Activities
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Estrogen receptor alpha 17718 Activities
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Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Associated Targets(non-human)
Estradiol 17-beta-dehydrogenase 2 138 Activities
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Estradiol 17-beta-dehydrogenase 1 138 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: 467.55
Molecular Weight (Monoisotopic): 467.1191
AlogP: 6.39
#Rotatable Bonds: 5
Polar Surface Area: 86.63
Molecular Species: NEUTRAL
HBA: 4
HBD: 3
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.80
CX Basic pKa:
CX LogP: 6.14
CX LogD: 6.01
Aromatic Rings: 5
Heavy Atoms: 34
QED Weighted: 0.28
Np Likeness Score: -0.44
References
1.Henn C, Einspanier A, Marchais-Oberwinkler S, Frotscher M, Hartmann RW.. (2012) Lead optimization of 17β-HSD1 inhibitors of the (hydroxyphenyl)naphthol sulfonamide type for the treatment of endometriosis., 55 (7):[PMID:22380653][10.1021/jm201735j]
