| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282325
Max Phase: Preclinical
Molecular Formula: C25H40ClNO3
Molecular Weight: 438.05
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCCCC1=O)OC
Standard InChI: InChI=1S/C25H40ClNO3/c1-3-4-5-6-7-9-14-22(30-2)15-10-8-11-18-25(29)27-20-21(19-26)23-16-12-13-17-24(23)28/h8,10,16,19,22H,3-7,9,11-15,17-18,20H2,1-2H3,(H,27,29)/b10-8+,21-19-/t22-/m0/s1
Standard InChI Key: LVAKJDFOEQASTN-UIJIBONSSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
Associated Targets(non-human)
N2a 708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.05 | Molecular Weight (Monoisotopic): 437.2697 | AlogP: 6.40 | #Rotatable Bonds: 16 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: 1.23 |
References
| 1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L.. (2020) Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species., 201 [PMID:32652435] [10.1016/j.ejmech.2020.112473] |
Source
Source(1):