| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3785338
Max Phase: Preclinical
Molecular Formula: C27H43NO4
Molecular Weight: 445.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H]2[C@@](C)(O)[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]3C[N+]2([O-])C1
Standard InChI: InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-,28?/m0/s1
Standard InChI Key: RTQDXHMAHWNJLQ-QCCAPMPZSA-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: 445.64 | Molecular Weight (Monoisotopic): 445.3192 | AlogP: 3.90 | #Rotatable Bonds: 0 |
| Polar Surface Area: 80.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 3.43 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 2.94 |
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):