| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3138491
Max Phase: Preclinical
Molecular Formula: C27H48O3
Molecular Weight: 420.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC(O)C(C)(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C
Standard InChI: InChI=1S/C27H48O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h17-24,28-30H,6-16H2,1-5H3
Standard InChI Key: MPYAIDWTDSTPEU-UHFFFAOYSA-N
Associated Targets(non-human)
Ecdysone receptor 19 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: 420.68 | Molecular Weight (Monoisotopic): 420.3603 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 2.48 |
References
| 1. Harada T, Nakagawa Y, Akamatsu M, Miyagawa H.. (2009) Evaluation of hydrogen bonds of ecdysteroids in the ligand-receptor interactions using a protein modeling system., 17 (16): [PMID:19631551] [10.1016/j.bmc.2009.07.011] |
Source
Source(1):