| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA58140
Max Phase: Preclinical
Molecular Formula: C26H25F3N2O
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3C(F)(F)F)c3ccc(C)cc32)cc1
Standard InChI: InChI=1S/C26H25F3N2O/c1-16-8-11-19(12-9-16)30-23-15-18(3)31(24-13-10-17(2)14-21(23)24)25(32)20-6-4-5-7-22(20)26(27,28)29/h4-14,18,23,30H,15H2,1-3H3/t18-,23+/m1/s1
Standard InChI Key: CVBHDWJVOPGPSJ-JPYJTQIMSA-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: 438.49 | Molecular Weight (Monoisotopic): 438.1919 | AlogP: 6.91 | #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: 4.14 | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.05 |
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):