| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115558
Max Phase: Preclinical
Molecular Formula: C25H38O2
Molecular Weight: 370.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC[C@@H](O)C(C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h1,7,16,18-23,26-27H,6,8-15H2,2-4H3/t16?,18-,19-,20?,21-,22-,23+,24-,25+/m0/s1
Standard InChI Key: VUUJMKGRWFJJGG-NAHVZDOCSA-N
Associated Targets(non-human)
Locusta migratoria 14 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: 370.58 | Molecular Weight (Monoisotopic): 370.2872 | AlogP: 4.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: 2.55 |
References
| 1. Mauvais A, Hetru C, Luu B. (1993) Synthesis of ecdysteroid inhibitors of ecdysone biosynthesis. Inhibition of the C-25 hydroxylation., 3 (10): [10.1016/S0960-894X(01)80993-8] |
Source
Source(1):