| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206503
Max Phase: Preclinical
Molecular Formula: C16H20N2O6
Molecular Weight: 336.34
Associated Items:
Representations
Canonical SMILES: NCC(=O)c1c([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[nH]c2ccccc12
Standard InChI: InChI=1S/C16H20N2O6/c17-5-9(20)11-7-3-1-2-4-8(7)18-12(11)16-15(23)14(22)13(21)10(6-19)24-16/h1-4,10,13-16,18-19,21-23H,5-6,17H2/t10-,13-,14+,15+,16-/m1/s1
Standard InChI Key: IXZYCJQTRNTLRS-QPHLWMPCSA-N
Associated Targets(non-human)
Danio rerio 3092 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: 336.34 | Molecular Weight (Monoisotopic): 336.1321 | AlogP: -1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 149.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 7.23 | CX LogP: -2.13 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: 1.05 |
References
| 1. Zhang D, Li Y, Li X, Han X, Wang Z, Zhang W, Dou B, Lu Z, Li P, Li G.. (2022) Neopetrosins A-D and Haliclorensin D, Indole-C-Mannopyranosides and a Diamine Alkaloid Isolated from the South China Sea Marine Sponge Neopetrosia chaliniformis., 85 (6.0): [PMID:35650516] [10.1021/acs.jnatprod.2c00292] |
Source
Source(1):