| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425451
Max Phase: Preclinical
Molecular Formula: C35H53N3O4
Molecular Weight: 579.83
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@@H]5OC(C)=NN5C(C)=O)CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C35H53N3O4/c1-21(2)24-13-16-35(30(40)41-10)18-17-33(8)25(28(24)35)11-12-27-32(7,19-20-36)26(14-15-34(27,33)9)31(5,6)29-38(23(4)39)37-22(3)42-29/h24-29H,1,11-19H2,2-10H3/t24-,25+,26-,27+,28+,29-,32-,33+,34+,35-/m0/s1
Standard InChI Key: CILFTFVEDYIFBJ-OEHGKOBZSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Vesicular stomatitis Indiana virus 190 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 579.83 | Molecular Weight (Monoisotopic): 579.4036 | AlogP: 7.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: 1.81 |
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):