| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3604436
Max Phase: Preclinical
Molecular Formula: C27H41N3O4S
Molecular Weight: 503.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCOCC2)cc1
Standard InChI: InChI=1S/C27H41N3O4S/c1-21(31)22-9-11-24(12-10-22)35(32,33)30-20-23-6-4-14-29-15-5-7-25(27(23)29)26(30)8-2-3-13-28-16-18-34-19-17-28/h9-12,23,25-27H,2-8,13-20H2,1H3/t23-,25+,26+,27-/m0/s1
Standard InChI Key: SVEWQGFPKREJCF-CRJMXQGDSA-N
Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
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: 503.71 | Molecular Weight (Monoisotopic): 503.2818 | AlogP: 3.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.16 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 2.39 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.44 |
References
| 1. Wang SG, Kong LY, Li YH, Cheng XY, Su F, Tang S, Bi CW, Jiang JD, Li YH, Song DQ.. (2015) Structure-activity relationship of N-benzenesulfonyl matrinic acid derivatives as a novel class of coxsackievirus B3 inhibitors., 25 (17): [PMID:26112440] [10.1016/j.bmcl.2015.06.043] |
Source
Source(1):