| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA264283
Max Phase: Preclinical
Molecular Formula: C26H28N2O2
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)N1c2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)C[C@H]1C
Standard InChI: InChI=1S/C26H28N2O2/c1-17-9-12-20(13-10-17)27-23-16-19(3)28(24-14-11-18(2)15-22(23)24)26(29)21-7-5-6-8-25(21)30-4/h5-15,19,23,27H,16H2,1-4H3/t19-,23+/m1/s1
Standard InChI Key: JLUWCLDGPFPSCF-XXBNENTESA-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: 400.52 | Molecular Weight (Monoisotopic): 400.2151 | AlogP: 5.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.86 |
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):