| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076491
Max Phase: Preclinical
Molecular Formula: C39H57N3O8
Molecular Weight: 695.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(C2COCO2)c(=O)n13
Standard InChI: InChI=1S/C39H57N3O8/c1-22(2)39-17-16-38(20-48-23(3)43)15-14-37(9)30(31(38)39)25(41-32(45)40(33(46)42(39)41)29-19-47-21-49-29)18-27-35(7)12-11-28(50-24(4)44)34(5,6)26(35)10-13-36(27,37)8/h22,25-29H,10-21H2,1-9H3/t25-,26-,27+,28-,29?,35-,36+,37+,38-,39-/m0/s1
Standard InChI Key: QARXXPOJXUPVOK-PEWCOQOHSA-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: 695.90 | Molecular Weight (Monoisotopic): 695.4146 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.99 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.28 | Np Likeness Score: 2.58 |
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):