| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076487
Max Phase: Preclinical
Molecular Formula: C40H62O6
Molecular Weight: 638.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C40H62O6/c1-25(2)28-16-21-40(24-45-33(43)14-10-26(3)41)23-22-38(8)29(35(28)40)12-13-31-37(7)19-18-32(46-34(44)15-11-27(4)42)36(5,6)30(37)17-20-39(31,38)9/h28-32,35H,1,10-24H2,2-9H3/t28-,29+,30-,31+,32-,35+,37-,38+,39+,40+/m0/s1
Standard InChI Key: MPYRHKXJGWVFDV-JJGSAGOCSA-N
Associated Targets(non-human)
Semliki Forest virus 705 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: 638.93 | Molecular Weight (Monoisotopic): 638.4546 | AlogP: 8.84 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.36 | CX LogD: 7.36 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.18 | Np Likeness Score: 2.37 |
References
| 1. Pohjala L, Alakurtti S, Ahola T, Yli-Kauhaluoma J, Tammela P.. (2009) Betulin-derived compounds as inhibitors of alphavirus replication., 72 (11): [PMID:19839605] [10.1021/np9003245] |
Source
Source(1):