| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4476100
Max Phase: Preclinical
Molecular Formula: C20H17FO3S
Molecular Weight: 356.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(C(=O)c3cc(F)cc(O)c3C)s2)cc(C)c1O
Standard InChI: InChI=1S/C20H17FO3S/c1-10-6-13(7-11(2)19(10)23)17-4-5-18(25-17)20(24)15-8-14(21)9-16(22)12(15)3/h4-9,22-23H,1-3H3
Standard InChI Key: XBQIFUGTDIWDFC-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 2 1671 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HEK293 82097 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: Unknown | 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 |
|---|
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: 356.42 | Molecular Weight (Monoisotopic): 356.0882 | AlogP: 5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -0.46 |
References
| 1. Abdelsamie AS, Salah M, Siebenbürger L, Hamed MM, Börger C, van Koppen CJ, Frotscher M, Hartmann RW.. (2019) Development of potential preclinical candidates with promising in vitro ADME profile for the inhibition of type 1 and type 2 17β-Hydroxysteroid dehydrogenases: Design, synthesis, and biological evaluation., 178 [PMID:31176098] [10.1016/j.ejmech.2019.05.084] |
Source
Source(1):