| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2017646
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O2S
Molecular Weight: 466.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2c(SC(C)C(=O)Nc3ccc(C)cc3Cl)nc3ccccc32)cc1
Standard InChI: InChI=1S/C25H24ClN3O2S/c1-16-8-13-21(20(26)14-16)27-24(30)17(2)32-25-28-22-6-4-5-7-23(22)29(25)15-18-9-11-19(31-3)12-10-18/h4-14,17H,15H2,1-3H3,(H,27,30)
Standard InChI Key: DXCIUQUDYFYNCC-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Measles morbillivirus 693 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: 466.01 | Molecular Weight (Monoisotopic): 465.1278 | AlogP: 6.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 3.70 | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -2.10 |
References
| 1. Sun A, Ndungu JM, Krumm SA, Yoon JJ, Thepchatri P, Natchus M, Plemper RK, Snyder JP.. (2011) Host-directed Inhibitors of Myxoviruses: Synthesis and in vitro Biochemical Evaluation., 2 (11): [PMID:22328961] [10.1021/ml200125r] |
Source
Source(1):