| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425457
Max Phase: Preclinical
Molecular Formula: C34H53N3O3
Molecular Weight: 551.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(/N=C/C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC#N)C(C)=O
Standard InChI: InChI=1S/C34H53N3O3/c1-22(38)37(23(2)39)36-20-30(5,6)25-12-13-33(9)26(31(25,7)18-19-35)11-10-24-27-28-29(3,4)14-16-34(27,21-40-28)17-15-32(24,33)8/h20,24-28H,10-18,21H2,1-9H3/b36-20+/t24-,25+,26-,27+,28-,31+,32-,33-,34-/m1/s1
Standard InChI Key: UMDRWZQHVMEYRH-ZUOWSBMESA-N
Associated Targets(non-human)
Vesicular stomatitis Indiana virus 190 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: 551.82 | Molecular Weight (Monoisotopic): 551.4087 | AlogP: 7.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: 1.99 |
References
| 1. Grishko VV, Tolmacheva IA, Galaiko NV, Pereslavceva AV, Anikina LV, Volkova LV, Bachmetyev BA, Slepukhin PA.. (2013) Synthesis, transformation and biological evaluation of 2,3-secotriterpene acetylhydrazones and their derivatives., 68 [PMID:23974020] [10.1016/j.ejmech.2013.07.016] |
Source
Source(1):