| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280659
Max Phase: Preclinical
Molecular Formula: C21H27N3O5S
Molecular Weight: 433.53
Associated Items:
Representations
Canonical SMILES: COCCN1CCN(c2ccc(S(=O)(=O)Cc3ccc(C)cc3)cc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C21H27N3O5S/c1-17-3-5-18(6-4-17)16-30(27,28)19-7-8-20(21(15-19)24(25)26)23-11-9-22(10-12-23)13-14-29-2/h3-8,15H,9-14,16H2,1-2H3
Standard InChI Key: WLMKVFBLDCMBRP-UHFFFAOYSA-N
Associated Targets(non-human)
J774.A1 2436 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 433.53 | Molecular Weight (Monoisotopic): 433.1671 | AlogP: 2.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.52 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -2.03 |
References
| 1. Chen P, Yu Y, Su S, Du Z, Cai B, Sun X, Chattipakorn N, Samorodov AV, Pavlov VN, Tang Q, Cho WJ, Liang G.. (2023) Design, synthesis, and bioactivity evaluation of novel 1-(4-(benzylsulfonyl)-2-nitrophenyl) derivatives as potential anti-inflammatory agents against LPS-induced acute lung injury., 80 [PMID:36462751] [10.1016/j.bmcl.2022.129097] |
Source
Source(1):