| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4437420
Max Phase: Preclinical
Molecular Formula: C22H31NO3
Molecular Weight: 357.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C2[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O
Standard InChI: InChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3/t15-,16-,19-,22-/m0/s1
Standard InChI Key: YVEXKOLTDDJUNU-ZLFOXAAKSA-N
Associated Targets(Human)
Melanoma cell line 83 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 357.49 | Molecular Weight (Monoisotopic): 357.2304 | AlogP: 3.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 3.62 | CX LogD: 2.07 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 1.53 |
References
| 1. Wang J, Su S, Zhang S, Zhai S, Sheng R, Wu W, Guo R.. (2019) Structure-activity relationship and synthetic methodologies of α-santonin derivatives with diverse bioactivities: A mini-review., 175 [PMID:31082765] [10.1016/j.ejmech.2019.04.066] |
Source
Source(1):