| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA277237
Max Phase: Preclinical
Molecular Formula: C30H48O2
Molecular Weight: 440.71
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)CCCC(C)(C)C5CC[C@]43C)C2[C@H]1C
Standard InChI: InChI=1S/C30H48O2/c1-19-11-16-30(25(31)32)18-17-28(6)21(24(30)20(19)2)9-10-23-27(5)14-8-13-26(3,4)22(27)12-15-29(23,28)7/h9,19-20,22-24H,8,10-18H2,1-7H3,(H,31,32)/t19-,20+,22?,23?,24?,27+,28-,29-,30+/m1/s1
Standard InChI Key: WPUBBRMDKXXVBG-SVFIBGSQSA-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: 440.71 | Molecular Weight (Monoisotopic): 440.3654 | AlogP: 8.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 7.81 | CX LogD: 5.21 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: 3.10 |
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):