| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA19444
Max Phase: Preclinical
Molecular Formula: C30H46O5
Molecular Weight: 486.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(=O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C
Standard InChI: InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,21-24,31,33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,21?,22?,23?,24+,26+,27+,28-,29-,30+/m1/s1
Standard InChI Key: YMRRLEJHONMCQL-WWDTWJLASA-N
Associated Targets(non-human)
B103 cell line 42 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 486.69 | Molecular Weight (Monoisotopic): 486.3345 | AlogP: 5.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.77 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 2.06 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: 3.15 |
References
| 1. Jew SS, Yoo CH, Lim DY, Kim H, Mook-Jung I, Jung MW, Choi H, Jung YH, Kim H, Park HG.. (2000) Structure-activity relationship study of asiatic acid derivatives against beta amyloid (A beta)-induced neurotoxicity., 10 (2): [PMID:10673093] [10.1016/s0960-894x(99)00658-7] |
Source
Source(1):