| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2381478
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-n2cc(C(=O)c3cccc(N)c3)nn2)cc1
Standard InChI: InChI=1S/C18H18N4O/c1-12(2)13-6-8-16(9-7-13)22-11-17(20-21-22)18(23)14-4-3-5-15(19)10-14/h3-12H,19H2,1-2H3
Standard InChI Key: REMRQYMGZUCAGE-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: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| 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: 3.00 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.58 |
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):