| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3962753
Max Phase: Preclinical
Molecular Formula: C18H13NO4
Molecular Weight: 307.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(-c2cccc(O)c2)n1)c1cccc(O)c1O
Standard InChI: InChI=1S/C18H13NO4/c20-12-5-1-4-11(10-12)14-7-3-8-15(19-14)17(22)13-6-2-9-16(21)18(13)23/h1-10,20-21,23H
Standard InChI Key: SFGZWXPLZZCXQO-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: 307.31 | Molecular Weight (Monoisotopic): 307.0845 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.22 | CX Basic pKa: 1.64 | CX LogP: 4.37 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.07 |
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):