| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076490
Max Phase: Preclinical
Molecular Formula: C39H57NO4
Molecular Weight: 603.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3NC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C39H57NO4/c1-24(2)26-15-20-39(23-44-34(43)27-11-9-10-12-29(27)40-25(3)41)22-21-37(7)28(33(26)39)13-14-31-36(6)18-17-32(42)35(4,5)30(36)16-19-38(31,37)8/h9-12,26,28,30-33,42H,1,13-23H2,2-8H3,(H,40,41)/t26-,28+,30-,31+,32-,33+,36-,37+,38+,39+/m0/s1
Standard InChI Key: QNDIGNIVTOJCRU-GTUFNTTASA-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: 603.89 | Molecular Weight (Monoisotopic): 603.4288 | AlogP: 8.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.95 | CX Basic pKa: | CX LogP: 8.55 | CX LogD: 8.55 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: 2.04 |
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):