| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414796
Max Phase: Preclinical
Molecular Formula: C21H18N2O6S
Molecular Weight: 426.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(-c2ccc(O)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H18N2O6S/c24-14-8-6-13(7-9-14)17-11-15(18(30-17)20(27)28)22-21(29)23-16(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,16,24H,10H2,(H,25,26)(H,27,28)(H2,22,23,29)/t16-/m0/s1
Standard InChI Key: QJVVWDMOTQLOFS-INIZCTEOSA-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: 426.45 | Molecular Weight (Monoisotopic): 426.0886 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.96 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: -1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -0.76 |
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):