| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425459
Max Phase: Preclinical
Molecular Formula: C33H51N3O3
Molecular Weight: 537.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C33H51N3O3/c1-21(2)23-12-15-33(28(38)39-9)17-16-31(7)24(27(23)33)10-11-26-30(6,18-19-34)25(13-14-32(26,31)8)29(4,5)20-35-36-22(3)37/h20,23-27H,1,10-18H2,2-9H3,(H,36,37)/b35-20+/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1
Standard InChI Key: HWNGQFYJLABYIO-DBBROLQDSA-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: 537.79 | Molecular Weight (Monoisotopic): 537.3930 | AlogP: 7.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.96 | CX Basic pKa: 2.26 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: 1.91 |
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):