| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3298955
Max Phase: Preclinical
Molecular Formula: C17H12O3S2
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(O)c1)c1ccc(Sc2cccc(O)c2)s1
Standard InChI: InChI=1S/C17H12O3S2/c18-12-4-1-3-11(9-12)17(20)15-7-8-16(22-15)21-14-6-2-5-13(19)10-14/h1-10,18-19H
Standard InChI Key: QOCIKMMKHWLHLG-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Associated Targets(non-human)
Estradiol 17-beta-dehydrogenase 1 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 328.41 | Molecular Weight (Monoisotopic): 328.0228 | AlogP: 4.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.67 | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.34 |
References
| 1. Abdelsamie AS, Bey E, Hanke N, Empting M, Hartmann RW, Frotscher M.. (2014) Inhibition of 17β-HSD1: SAR of bicyclic substituted hydroxyphenylmethanones and discovery of new potent inhibitors with thioether linker., 82 [PMID:24929290] [10.1016/j.ejmech.2014.05.074] |
Source
Source(1):