| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426009
Max Phase: Preclinical
Molecular Formula: C16H17NO4S2
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2/SC(=S)N(C(C(=O)O)C(C)C)C2=O)cc1
Standard InChI: InChI=1S/C16H17NO4S2/c1-9(2)13(15(19)20)17-14(18)12(23-16(17)22)8-10-4-6-11(21-3)7-5-10/h4-9,13H,1-3H3,(H,19,20)/b12-8+
Standard InChI Key: XVLRPVRCGVMPQH-XYOKQWHBSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 351.45 | Molecular Weight (Monoisotopic): 351.0599 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.71 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.13 |
References
| 1. De Luca L, Morreale F, Christ F, Debyser Z, Ferro S, Gitto R.. (2013) New scaffolds of natural origin as Integrase-LEDGF/p75 interaction inhibitors: virtual screening and activity assays., 68 [PMID:23994868] [10.1016/j.ejmech.2013.07.025] |
Source
Source(1):