| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3938843
Max Phase: Preclinical
Molecular Formula: C25H17F2NO4
Molecular Weight: 433.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nc(C(=O)c3ccc(F)c(O)c3)ccc2-c2cccc(O)c2F)ccc1O
Standard InChI: InChI=1S/C25H17F2NO4/c1-13-11-14(6-10-20(13)29)24-17(16-3-2-4-21(30)23(16)27)7-9-19(28-24)25(32)15-5-8-18(26)22(31)12-15/h2-12,29-31H,1H3
Standard InChI Key: BYXSGVKUSGYPHV-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: 433.41 | Molecular Weight (Monoisotopic): 433.1126 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 1.52 | CX LogP: 6.17 | CX LogD: 5.96 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.31 |
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):