| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190887
Max Phase: Preclinical
Molecular Formula: C20H27NO5
Molecular Weight: 361.44
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]([C@@H](O)c2cccc3[n+]2CC[C@@H]3C)O[C@@]2(CC[C@H](C(=O)[O-])O2)C1
Standard InChI: InChI=1S/C20H27NO5/c1-12-10-17(26-20(11-12)8-6-16(25-20)19(23)24)18(22)15-5-3-4-14-13(2)7-9-21(14)15/h3-5,12-13,16-18,22H,6-11H2,1-2H3/t12-,13+,16-,17-,18+,20+/m1/s1
Standard InChI Key: GQGZKNZNDNWLML-RYNOYGMCSA-N
Associated Targets(Human)
RWPE-1 201 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 361.44 | Molecular Weight (Monoisotopic): 361.1889 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.70 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: | CX LogP: -2.39 | CX LogD: -2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: 0.78 |
References
| 1. Lee H, Moon SJ, Yoo YD, Jeong EJ, Rho JR.. (2022) Voratins A-C: Pyridinium Alkaloids from the Marine Dinoflagellate Effrenium voratum with Inhibitory Effects on Biomarkers for Benign Prostatic Hyperplasia., 85 (6.0): [PMID:35671052] [10.1021/acs.jnatprod.1c01190] |
Source
Source(1):