| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087879
Max Phase: Preclinical
Molecular Formula: C32H48N2O2
Molecular Weight: 492.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C32H48N2O2/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34-36-21(3)35)28(4,5)24(29)12-15-31(25,30)8/h22-25,27H,1,9-18H2,2-8H3/b34-26+/t22-,23+,24-,25+,27+,29-,30+,31+,32+/m0/s1
Standard InChI Key: WUILXVPJLLLYLD-NMXFSISPSA-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: 492.75 | Molecular Weight (Monoisotopic): 492.3716 | AlogP: 8.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 7.41 | CX LogD: 7.41 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: 2.36 |
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):