| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208128
Max Phase: Preclinical
Molecular Formula: C21H26O3
Molecular Weight: 326.44
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\CCC(=O)OC1=C(c2ccccc2)CCC1=O
Standard InChI: InChI=1S/C21H26O3/c1-2-3-4-5-6-7-11-14-20(23)24-21-18(15-16-19(21)22)17-12-9-8-10-13-17/h6-10,12-13H,2-5,11,14-16H2,1H3/b7-6-
Standard InChI Key: YVBXMGPDLZOOEW-SREVYHEPSA-N
Associated Targets(Human)
Huh-7 12904 Activities
HepG2 196354 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: 326.44 | Molecular Weight (Monoisotopic): 326.1882 | AlogP: 5.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: 0.98 |
References
| 1. Wang YJ, Liu CY, Wang YL, Zhang FX, Lu YF, Dai SY, Li C, Sun Y, Pei YH.. (2022) Cytotoxic Cyclodepsipeptides and Cyclopentane Derivatives from a Plant-Associated Fungus Fusarium sp., 85 (11.0): [PMID:36288556] [10.1021/acs.jnatprod.2c00555] |
Source
Source(1):