| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA560796
Max Phase: Preclinical
Molecular Formula: C27H46O4
Molecular Weight: 434.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O4/c1-16(2)6-9-24(30)27(5,31)23-8-7-19-18-15-22(29)21-14-17(28)10-12-25(21,3)20(18)11-13-26(19,23)4/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,24+,25+,26-,27+/m0/s1
Standard InChI Key: BMTTUHNUPKSNHI-XCTRBCSVSA-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: 434.66 | Molecular Weight (Monoisotopic): 434.3396 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: 2.63 |
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):