| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076488
Max Phase: Preclinical
Molecular Formula: C36H53NO3
Molecular Weight: 547.82
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 28-O-Nicotinoylbetulin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccnc3)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/C36H53NO3/c1-23(2)25-12-17-36(22-40-31(39)24-9-8-20-37-21-24)19-18-34(6)26(30(25)36)10-11-28-33(5)15-14-29(38)32(3,4)27(33)13-16-35(28,34)7/h8-9,20-21,25-30,38H,1,10-19,22H2,2-7H3/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36+/m0/s1
Standard InChI Key: GULOXBUIXZIYCT-WHONGPPWSA-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: 547.82 | Molecular Weight (Monoisotopic): 547.4025 | AlogP: 8.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.24 | CX LogP: 7.44 | CX LogD: 7.44 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: 2.40 |
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):