| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3604437
Max Phase: Preclinical
Molecular Formula: C25H39N3O3S
Molecular Weight: 461.67
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]2CCCCN(C)C)cc1
Standard InChI: InChI=1S/C25H39N3O3S/c1-19(29)20-11-13-22(14-12-20)32(30,31)28-18-21-8-6-16-27-17-7-9-23(25(21)27)24(28)10-4-5-15-26(2)3/h11-14,21,23-25H,4-10,15-18H2,1-3H3/t21-,23+,24+,25-/m0/s1
Standard InChI Key: MQYCAQRJZBISJQ-QVQNZMNRSA-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: 461.67 | Molecular Weight (Monoisotopic): 461.2712 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.93 | 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: 9.84 | CX LogP: 2.61 | CX LogD: -1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.17 |
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):