| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA562711
Max Phase: Preclinical
Molecular Formula: C27H46O5
Molecular Weight: 450.66
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)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h15-19,21-24,29-32H,6-14H2,1-5H3/t16-,17-,18-,19+,21+,22-,23-,24+,25-,26+,27+/m0/s1
Standard InChI Key: UQTLRMAXXDCFFD-MUURXVJHSA-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: 450.66 | Molecular Weight (Monoisotopic): 450.3345 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: 2.85 |
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):