| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964826
Max Phase: Preclinical
Molecular Formula: C16H10FNO2S
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccsc2)n1
Standard InChI: InChI=1S/C16H10FNO2S/c17-12-5-4-10(8-15(12)19)16(20)14-3-1-2-13(18-14)11-6-7-21-9-11/h1-9,19H
Standard InChI Key: JIGTTYULSLJWGD-UHFFFAOYSA-N
Associated Targets(Human)
17-beta-hydroxysteroid dehydrogenase 14 155 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 299.33 | Molecular Weight (Monoisotopic): 299.0416 | AlogP: 3.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 1.54 | CX LogP: 4.25 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.45 |
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] |
Source
Source(1):