| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2381356
Max Phase: Preclinical
Molecular Formula: C16H11F3N4O
Molecular Weight: 332.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1C(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
Standard InChI: InChI=1S/C16H11F3N4O/c17-16(18,19)10-4-3-5-11(8-10)23-9-14(21-22-23)15(24)12-6-1-2-7-13(12)20/h1-9H,20H2
Standard InChI Key: BLZOSSTXXHTXFN-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen-related receptor alpha 573 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: 332.29 | Molecular Weight (Monoisotopic): 332.0885 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.13 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.86 |
References
| 1. Xu S, Zhuang X, Pan X, Zhang Z, Duan L, Liu Y, Zhang L, Ren X, Ding K, Ding K.. (2013) 1-Phenyl-4-benzoyl-1H-1,2,3-triazoles as orally bioavailable transcriptional function suppressors of estrogen-related receptor α., 56 (11): [PMID:23656512] [10.1021/jm4003928] |
Source
Source(1):