| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786439
Max Phase: Preclinical
Molecular Formula: C27H39NO3
Molecular Weight: 425.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC(=O)[C@H]2C[C@@H](O)CC[C@@]21C
Standard InChI: InChI=1S/C27H39NO3/c1-14-9-25(31)26(28-13-14)16(3)18-5-6-19-20(15(18)2)11-22-21(19)12-24(30)23-10-17(29)7-8-27(22,23)4/h5-6,14,16-17,21-23,25-26,28-29,31H,7-13H2,1-4H3/t14-,16-,17-,21-,22-,23+,25+,26-,27+/m0/s1
Standard InChI Key: UJPTWYUILIIDCK-YWUKSBHUSA-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: 425.61 | Molecular Weight (Monoisotopic): 425.2930 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.56 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 3.90 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: 2.54 |
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):