| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076459
Max Phase: Preclinical
Molecular Formula: C33H54O5S
Molecular Weight: 562.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COS(C)(=O)=O)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/C33H54O5S/c1-21(2)23-12-17-33(20-37-39(9,35)36)19-18-31(7)24(28(23)33)10-11-26-30(6)15-14-27(38-22(3)34)29(4,5)25(30)13-16-32(26,31)8/h23-28H,1,10-20H2,2-9H3/t23-,24+,25-,26+,27-,28+,30-,31+,32+,33+/m0/s1
Standard InChI Key: SRWQTBNNXLUBTN-WAEOCRLMSA-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: 562.86 | Molecular Weight (Monoisotopic): 562.3692 | AlogP: 7.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.54 | CX LogD: 6.54 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: 2.75 |
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):