| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA291315
Max Phase: Preclinical
Molecular Formula: C25H25ClN2O
Molecular Weight: 404.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
Standard InChI: InChI=1S/C25H25ClN2O/c1-16-4-11-21(12-5-16)27-23-15-18(3)28(24-13-6-17(2)14-22(23)24)25(29)19-7-9-20(26)10-8-19/h4-14,18,23,27H,15H2,1-3H3/t18-,23+/m1/s1
Standard InChI Key: IOWNGZFGTXBYQO-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: 404.94 | Molecular Weight (Monoisotopic): 404.1655 | AlogP: 6.55 | #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: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.04 |
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):