| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414798
Max Phase: Preclinical
Molecular Formula: C15H14N2O5S
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccsc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C15H14N2O5S/c18-13(19)11(8-9-4-2-1-3-5-9)17-15(22)16-10-6-7-23-12(10)14(20)21/h1-7,11H,8H2,(H,18,19)(H,20,21)(H2,16,17,22)/t11-/m0/s1
Standard InChI Key: ZHZVVWVRNJTJSO-NSHDSACASA-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: 334.35 | Molecular Weight (Monoisotopic): 334.0623 | AlogP: 2.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: -3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.21 |
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):