| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189138
Max Phase: Preclinical
Molecular Formula: C22H29NO5
Molecular Weight: 387.48
Associated Items:
Representations
Canonical SMILES: C=C1C[C@H](C(=O)[O-])O[C@@]2(C1)C[C@@H](C)C[C@H]([C@@H](O)c1cccc3[n+]1CC[C@H]3C)O2
Standard InChI: InChI=1S/C22H29NO5/c1-13-9-18(20(24)17-6-4-5-16-15(3)7-8-23(16)17)27-22(11-13)12-14(2)10-19(28-22)21(25)26/h4-6,13,15,18-20,24H,2,7-12H2,1,3H3/t13-,15+,18+,19+,20-,22+/m0/s1
Standard InChI Key: LRAXFBCYSKSXFI-SRLRKNHOSA-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: 387.48 | Molecular Weight (Monoisotopic): 387.2046 | AlogP: 1.51 | #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: 3.32 | CX Basic pKa: | CX LogP: -2.01 | CX LogD: -2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: 0.84 |
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):