| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3604438
Max Phase: Preclinical
Molecular Formula: C28H44N4O4S
Molecular Weight: 532.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCN(C)CC2)cc1
Standard InChI: InChI=1S/C28H44N4O4S/c1-29-17-19-30(20-18-29)14-4-3-9-26-25-8-6-16-31-15-5-7-23(27(25)31)21-32(26)37(34,35)24-12-10-22(11-13-24)28(33)36-2/h10-13,23,25-27H,3-9,14-21H2,1-2H3/t23-,25+,26+,27-/m0/s1
Standard InChI Key: ACRWLAAQPODYOZ-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: 532.75 | Molecular Weight (Monoisotopic): 532.3083 | AlogP: 2.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.40 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.02 | CX LogP: 2.91 | CX LogD: 0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.33 |
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):