| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3426817
Max Phase: Preclinical
Molecular Formula: C23H29F3N2O4S
Molecular Weight: 486.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(F)(F)F)[C@@H]23
Standard InChI: InChI=1S/C23H29F3N2O4S/c1-32-21(29)12-4-10-19-17-8-6-14-27-13-5-7-16(22(17)27)15-28(19)33(30,31)20-11-3-2-9-18(20)23(24,25)26/h2-4,9-11,16-17,19,22H,5-8,12-15H2,1H3/b10-4+/t16-,17+,19+,22-/m0/s1
Standard InChI Key: RGXPPRASKZFACO-NPFCNKFBSA-N
Associated Targets(non-human)
Vero 26788 Activities
Coxsackievirus 559 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: 486.56 | Molecular Weight (Monoisotopic): 486.1800 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 3.28 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -0.11 |
References
| 1. Tang S, Kong L, Li Y, Jiang J, Gao L, Cheng X, Ma L, Zhang X, Li Y, Song D.. (2015) Novel N-benzenesulfonyl sophocarpinol derivatives as coxsackie B virus inhibitors., 6 (2): [PMID:25699158] [10.1021/ml500525s] |
Source
Source(1):