| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201379
Max Phase: Preclinical
Molecular Formula: C26H37NO5
Molecular Weight: 443.58
Associated Items:
Representations
Canonical SMILES: COc1nc(C/C=C(\C)C/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C(C)=O)cc(O)c1OC
Standard InChI: InChI=1S/C26H37NO5/c1-16(9-10-22-15-23(29)25(31-7)26(27-22)32-8)11-17(2)12-18(3)13-19(4)24(30)20(5)14-21(6)28/h9,12-15,19,24,30H,10-11H2,1-8H3,(H,27,29)/b16-9+,17-12+,18-13+,20-14+/t19-,24-/m1/s1
Standard InChI Key: AFZRNZBYUGJNAY-OLIFJOQLSA-N
Associated Targets(Human)
ACHN 49357 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: 443.58 | Molecular Weight (Monoisotopic): 443.2672 | AlogP: 5.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 1.54 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: 1.49 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):