ID: ALA5265893
Chembl Id: CHEMBL5265893
Max Phase: Preclinical
Molecular Formula: C24H30N2O5S
Molecular Weight: 458.58
Associated Items:
Canonical SMILES: CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)CCc3ccc(O)cc3)ccc21
Standard InChI: InChI=1S/C24H30N2O5S/c1-16(2)14-22(24(29)11-6-18-4-7-20(28)8-5-18)25-32(30,31)21-9-10-23-19(15-21)12-13-26(23)17(3)27/h4-5,7-10,15-16,22,25,28H,6,11-14H2,1-3H3
Standard InChI Key: OWIJHCASPULZFI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.58 | Molecular Weight (Monoisotopic): 458.1875 | AlogP: 3.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.41 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.77 |
| 1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
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