| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439808
Max Phase: Preclinical
Molecular Formula: C26H32N2O4
Molecular Weight: 436.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)CC2)cc1
Standard InChI: InChI=1S/C26H32N2O4/c1-17-22(29)9-11-26(2)10-8-20-21(25(30)32-24(20)23(17)26)16-27-12-14-28(15-13-27)18-4-6-19(31-3)7-5-18/h4-7,9,11,20-21,24H,8,10,12-16H2,1-3H3/t20-,21-,24-,26-/m0/s1
Standard InChI Key: CHDIGQLUUHEUJK-COLUHYSYSA-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: 436.55 | Molecular Weight (Monoisotopic): 436.2362 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.54 | CX LogP: 3.61 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: 0.70 |
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):