| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414800
Max Phase: Preclinical
Molecular Formula: C24H24N2O6S
Molecular Weight: 468.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCC1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)SC21
Standard InChI: InChI=1S/C24H24N2O6S/c1-32-15-8-10-16-14(12-15)7-9-17-19(21(23(29)30)33-20(16)17)26-24(31)25-18(22(27)28)11-13-5-3-2-4-6-13/h2-6,8,10,12,17-18,20H,7,9,11H2,1H3,(H,27,28)(H,29,30)(H2,25,26,31)/t17?,18-,20?/m0/s1
Standard InChI Key: GQBBINCLLKVUPP-FDYSRKEFSA-N
Associated Targets(non-human)
2-heptyl-4(1H)-quinolone synthase PqsD 77 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: 468.53 | Molecular Weight (Monoisotopic): 468.1355 | AlogP: 3.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.96 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.56 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: -4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.11 |
References
| 1. Sahner JH, Empting M, Kamal A, Weidel E, Groh M, Börger C, Hartmann RW.. (2015) Exploring the chemical space of ureidothiophene-2-carboxylic acids as inhibitors of the quorum sensing enzyme PqsD from Pseudomonas aeruginosa., 96 [PMID:25874327] [10.1016/j.ejmech.2015.04.007] |
Source
Source(1):