| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1254949
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O
Molecular Weight: 300.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1Cl
Standard InChI: InChI=1S/C17H17ClN2O/c1-4-5-8-13-12(3)20(17(21)14(13)10-19)16-11(2)7-6-9-15(16)18/h6-7,9H,3-5,8H2,1-2H3
Standard InChI Key: YWFYQDLYWZUMHH-UHFFFAOYSA-N
Associated Targets(non-human)
Ecdysone receptor 24 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: 300.79 | Molecular Weight (Monoisotopic): 300.1029 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.81 |
References
| 1. Birru W, Fernley RT, Graham LD, Grusovin J, Hill RJ, Hofmann A, Howell L, James PJ, Jarvis KE, Johnson WM, Jones DA, Leitner C, Liepa AJ, Lovrecz GO, Lu L, Nearn RH, O'Driscoll BJ, Phan T, Pollard M, Turner KA, Winkler DA.. (2010) Synthesis, binding and bioactivity of gamma-methylene gamma-lactam ecdysone receptor ligands: advantages of QSAR models for flexible receptors., 18 (15): [PMID:20619664] [10.1016/j.bmc.2010.06.020] |
Source
Source(1):