| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3604431
Max Phase: Preclinical
Molecular Formula: C27H41N5O2S
Molecular Weight: 499.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2S(=O)(=O)c2ccc(C#N)cc2)[C@@H]34)CC1
Standard InChI: InChI=1S/C27H41N5O2S/c1-29-16-18-30(19-17-29)13-3-2-8-26-25-7-5-15-31-14-4-6-23(27(25)31)21-32(26)35(33,34)24-11-9-22(20-28)10-12-24/h9-12,23,25-27H,2-8,13-19,21H2,1H3/t23-,25+,26+,27-/m0/s1
Standard InChI Key: WKVDXIPYIOPDQF-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: 499.73 | Molecular Weight (Monoisotopic): 499.2981 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.89 | 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: 9.03 | CX LogP: 2.76 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -0.59 |
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):