| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4519484
Max Phase: Preclinical
Molecular Formula: C21H14F3N3O4S2
Molecular Weight: 493.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
Standard InChI: InChI=1S/C21H14F3N3O4S2/c1-27-9-17(25-10-27)33(30,31)26-12-4-2-3-11(7-12)15-5-6-16(32-15)20(28)13-8-14(22)19(24)21(29)18(13)23/h2-10,26,29H,1H3
Standard InChI Key: VJLGYEMMDVPWES-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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Associated Targets(non-human)
Estradiol 17-beta-dehydrogenase 2 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 493.49 | Molecular Weight (Monoisotopic): 493.0378 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.29 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.60 | CX Basic pKa: 2.52 | CX LogP: 4.30 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.35 |
References
| 1. Abdelsamie AS, Salah M, Siebenbürger L, Merabet A, Scheuer C, Frotscher M, Müller ST, Zierau O, Vollmer G, Menger MD, Laschke MW, van Koppen CJ, Marchais-Oberwinkler S, Hartmann RW.. (2019) Design, Synthesis, and Biological Characterization of Orally Active 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors Targeting the Prevention of Osteoporosis., 62 (15): [PMID:31343176] [10.1021/acs.jmedchem.9b00932] |
Source
Source(1):