| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975921
Max Phase: Preclinical
Molecular Formula: C12H8FNO2
Molecular Weight: 217.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(O)c1)c1ccccn1
Standard InChI: InChI=1S/C12H8FNO2/c13-9-5-4-8(7-11(9)15)12(16)10-3-1-2-6-14-10/h1-7,15H
Standard InChI Key: LNRJQPSMOUKTRE-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: 217.20 | Molecular Weight (Monoisotopic): 217.0539 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 2.46 | CX LogP: 2.44 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -0.90 |
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):