| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA559545
Max Phase: Preclinical
Molecular Formula: C27H46O2
Molecular Weight: 402.66
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=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O2/c1-18(2)9-14-24(28)27(5,29)23-13-12-21-20-11-10-19-8-6-7-16-25(19,3)22(20)15-17-26(21,23)4/h10,18,20-24,28-29H,6-9,11-17H2,1-5H3/t20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
Standard InChI Key: XIRMANMWPYJKKT-ITWQDKSZSA-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: 402.66 | Molecular Weight (Monoisotopic): 402.3498 | AlogP: 6.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 2.58 |
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):