| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2234331
Max Phase: Preclinical
Molecular Formula: C26H32O3S
Molecular Weight: 424.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1
Standard InChI: InChI=1S/C26H32O3S/c1-17(2)21-12-11-19(5)15-23(21)30-24-22(27)16-26(18(3)4,29-25(24)28)14-13-20-9-7-6-8-10-20/h6-12,15,17-18,27H,13-14,16H2,1-5H3
Standard InChI Key: GVFPDUARCHQQKB-UHFFFAOYSA-N
Associated Targets(non-human)
Simian immunodeficiency virus 338 Activities
Protease 2551 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: 424.61 | Molecular Weight (Monoisotopic): 424.2072 | AlogP: 6.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 7.13 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 0.29 |
References
| 1. He M, Yang N, Sun C, Yao X, Yang M. (2011) Modification and biological evaluation of novel 4-hydroxy-pyrone derivatives as non-peptidic HIV-1 protease inhibitors, 20 (2): [10.1007/s00044-010-9307-4] |
Source
Source(1):