| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786646
Max Phase: Preclinical
Molecular Formula: C27H43NO2
Molecular Weight: 413.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
Standard InChI: InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+/m0/s1
Standard InChI Key: MWBJDDYEYGDWCZ-LZCHMAFYSA-N
Associated Targets(non-human)
Trachea 249 Activities
Molecule Features
| Natural Product: Yes | 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: 413.65 | Molecular Weight (Monoisotopic): 413.3294 | AlogP: 4.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.54 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 4.30 | CX LogD: 1.53 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: 2.57 |
References
| 1. Li Y, Yili A, Li J, Muhamat A, Aisa HA.. (2016) New isosteroidal alkaloids with tracheal relaxant effect from the bulbs of Fritillaria pallidiflora Schrenk., 26 (8): [PMID:26965859] [10.1016/j.bmcl.2016.03.001] |
Source
Source(1):