| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425454
Max Phase: Preclinical
Molecular Formula: C35H51N3O5
Molecular Weight: 593.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)[C@H]5OC(C)=NN5C(C)=O)CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C35H51N3O5/c1-21-37-38(22(2)39)28(43-21)30(3,4)26-11-12-35(9)27(33(26,7)17-18-36)25(40)19-23-24-20-32(6,29(41)42-10)14-13-31(24,5)15-16-34(23,35)8/h19,24,26-28H,11-17,20H2,1-10H3/t24-,26-,27+,28+,31+,32-,33-,34+,35+/m0/s1
Standard InChI Key: NRORNQSEDCHCKZ-GHPLIOHASA-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: 593.81 | Molecular Weight (Monoisotopic): 593.3829 | AlogP: 6.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: 1.84 |
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):