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ID: ALA3949996
Max Phase: Preclinical
Molecular Formula: C18H11F2NO3
Molecular Weight: 327.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
Standard InChI: InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H
Standard InChI Key: MXIARVBICPPOCG-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B2 Tchem Estradiol 17-beta-dehydrogenase 2 (1671 Activities)
HSD17B14 Tchem 17-beta-hydroxysteroid dehydrogenase 14 (155 Activities)
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HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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HEK293 (82097 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 327.29 | Molecular Weight (Monoisotopic): 327.0707 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: 0.78 | CX LogP: 4.31 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.45 |
References
| 1. Braun F, Bertoletti N, Möller G, Adamski J, Steinmetzer T, Salah M, Abdelsamie AS, van Koppen CJ, Heine A, Klebe G, Marchais-Oberwinkler S.. (2016) First Structure-Activity Relationship of 17β-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme., 59 (23): [PMID:27933965] [10.1021/acs.jmedchem.6b01436] |
| 2. Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S.. (2018) Structure-based design and profiling of novel 17β-HSD14 inhibitors., 155 [PMID:29859505] [10.1016/j.ejmech.2018.05.029] |
Source
Source(1):