| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414799
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](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)c(C)c1
Standard InChI: InChI=1S/C23H22N2O6S/c1-13-10-15(31-2)8-9-16(13)19-12-17(20(32-19)22(28)29)24-23(30)25-18(21(26)27)11-14-6-4-3-5-7-14/h3-10,12,18H,11H2,1-2H3,(H,26,27)(H,28,29)(H2,24,25,30)/t18-/m0/s1
Standard InChI Key: RYFBJWONIPULLC-SFHVURJKSA-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: 4.25 | #Rotatable Bonds: 8 |
| 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: 3.40 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: -1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
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):