| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1076457
Max Phase: Preclinical
Molecular Formula: C35H58O3
Molecular Weight: 526.85
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 28-O-Tetrahydropyranylbetulin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)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/C35H58O3/c1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h24-30,36H,1,8-22H2,2-7H3/t24-,25+,26-,27+,28-,29?,30+,32-,33+,34+,35+/m0/s1
Standard InChI Key: YAPARWBJTHNGRG-GVOHDUADSA-N
Associated Targets(non-human)
Semliki Forest virus 705 Activities
Sindbis virus 1599 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 526.85 | Molecular Weight (Monoisotopic): 526.4386 | AlogP: 8.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.71 | CX LogD: 7.71 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: 2.68 |
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):