| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA417218
Max Phase: Preclinical
Molecular Formula: C24H21F3N2O
Molecular Weight: 410.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C24H21F3N2O/c1-16-14-21(28-19-10-3-2-4-11-19)20-12-5-6-13-22(20)29(16)23(30)17-8-7-9-18(15-17)24(25,26)27/h2-13,15-16,21,28H,14H2,1H3/t16-,21+/m1/s1
Standard InChI Key: JHNYGDAXQHDHNA-IERDGZPVSA-N
Associated Targets(non-human)
Ecdysone receptor 102 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: 410.44 | Molecular Weight (Monoisotopic): 410.1606 | AlogP: 6.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.70 | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.14 |
References
| 1. Smith HC, Cavanaugh CK, Friz JL, Thompson CS, Saggers JA, Michelotti EL, Garcia J, Tice CM.. (2003) Synthesis and SAR of cis-1-benzoyl-1,2,3,4-tetrahydroquinoline ligands for control of gene expression in ecdysone responsive systems., 13 (11): [PMID:12749904] [10.1016/s0960-894x(03)00317-2] |
Source
Source(1):