| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3426822
Max Phase: Preclinical
Molecular Formula: C23H29N3O4S
Molecular Weight: 443.57
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)c1cccc(C#N)c1)[C@@H]23
Standard InChI: InChI=1S/C23H29N3O4S/c1-30-22(27)11-3-10-21-20-9-5-13-25-12-4-7-18(23(20)25)16-26(21)31(28,29)19-8-2-6-17(14-19)15-24/h2-3,6,8,10,14,18,20-21,23H,4-5,7,9,11-13,16H2,1H3/b10-3-/t18-,20+,21+,23-/m0/s1
Standard InChI Key: MKRLFXGCVSDGCY-NOMDAWJZSA-N
Associated Targets(non-human)
Coxsackievirus 559 Activities
Vero 26788 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: 443.57 | Molecular Weight (Monoisotopic): 443.1879 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.71 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 2.26 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.26 |
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):