| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2381371
Max Phase: Preclinical
Molecular Formula: C18H16N4O3
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-n2cc(C(=O)c3ccccc3[N+](=O)[O-])nn2)cc1
Standard InChI: InChI=1S/C18H16N4O3/c1-12(2)13-7-9-14(10-8-13)21-11-16(19-20-21)18(23)15-5-3-4-6-17(15)22(24)25/h3-12H,1-2H3
Standard InChI Key: ULKWGJGIASNAEZ-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: 336.35 | Molecular Weight (Monoisotopic): 336.1222 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.84 |
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):