| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425460
Max Phase: Preclinical
Molecular Formula: C32H51N3O2
Molecular Weight: 509.78
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
Standard InChI: InChI=1S/C32H51N3O2/c1-21(36)35-34-19-28(4,5)23-11-12-31(8)24(29(23,6)17-18-33)10-9-22-25-26-27(2,3)13-15-32(25,20-37-26)16-14-30(22,31)7/h19,22-26H,9-17,20H2,1-8H3,(H,35,36)/b34-19+/t22-,23+,24-,25+,26-,29+,30-,31-,32-/m1/s1
Standard InChI Key: CYNNQSMWIDTBSU-QVPLERJNSA-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: 509.78 | Molecular Weight (Monoisotopic): 509.3981 | AlogP: 7.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.96 | CX Basic pKa: 2.26 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.32 | 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):