| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076458
Max Phase: Preclinical
Molecular Formula: C37H60O4
Molecular Weight: 568.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C37H60O4/c1-24(2)26-14-19-37(23-40-31-11-9-10-22-39-31)21-20-35(7)27(32(26)37)12-13-29-34(6)17-16-30(41-25(3)38)33(4,5)28(34)15-18-36(29,35)8/h26-32H,1,9-23H2,2-8H3/t26-,27+,28-,29+,30-,31?,32+,34-,35+,36+,37+/m0/s1
Standard InChI Key: HPTAJJZKJDDMAN-JHYCHLOKSA-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: 568.88 | Molecular Weight (Monoisotopic): 568.4492 | AlogP: 9.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.15 | CX LogD: 8.15 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: 2.62 |
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):