| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414790
Max Phase: Preclinical
Molecular Formula: C23H22N2O6S
Molecular Weight: 454.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C23H22N2O6S/c1-31-16-10-8-15(9-11-16)19-13-18(20(32-19)22(28)29)25-23(30)24-17(21(26)27)12-7-14-5-3-2-4-6-14/h2-6,8-11,13,17H,7,12H2,1H3,(H,26,27)(H,28,29)(H2,24,25,30)/t17-/m0/s1
Standard InChI Key: FBRRJOBGJRBLDR-KRWDZBQOSA-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: 454.50 | Molecular Weight (Monoisotopic): 454.1199 | AlogP: 4.33 | #Rotatable Bonds: 9 |
| 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: 3.42 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: -1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.79 |
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):