| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414797
Max Phase: Preclinical
Molecular Formula: C21H18N2O5S
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H18N2O5S/c24-19(25)16(11-13-7-3-1-4-8-13)23-21(28)22-15-12-17(29-18(15)20(26)27)14-9-5-2-6-10-14/h1-10,12,16H,11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t16-/m0/s1
Standard InChI Key: NACACQUUNGYMIF-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: 410.45 | Molecular Weight (Monoisotopic): 410.0936 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| 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: 3.40 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: -1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.94 |
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):