| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786249
Max Phase: Preclinical
Molecular Formula: C27H41NO5
Molecular Weight: 459.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@]4(O)[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@]45O[C@]53C)O[C@@H]2C1
Standard InChI: InChI=1S/C27H41NO5/c1-14-9-21-22(28-13-14)15(2)26(32-21)8-7-25(31)17-11-20(30)18-10-16(29)5-6-23(18,3)19(17)12-27(25)24(26,4)33-27/h14-19,21-22,28-29,31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,21+,22-,23-,24-,25-,26+,27+/m0/s1
Standard InChI Key: BAUZILLUIWQORT-FAULQYQOSA-N
Associated Targets(non-human)
Trachea 249 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: 459.63 | Molecular Weight (Monoisotopic): 459.2985 | AlogP: 2.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 91.32 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 9.90 | CX LogP: 1.72 | CX LogD: -0.71 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: 2.84 |
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):