| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414793
Max Phase: Preclinical
Molecular Formula: C17H17N3O7S
Molecular Weight: 407.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C17H17N3O7S/c1-27-9-4-2-8(3-5-9)12-6-10(14(28-12)16(24)25)19-17(26)20-11(15(22)23)7-13(18)21/h2-6,11H,7H2,1H3,(H2,18,21)(H,22,23)(H,24,25)(H2,19,20,26)/t11-/m0/s1
Standard InChI Key: GFMWPELIMBBMFB-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: 407.40 | Molecular Weight (Monoisotopic): 407.0787 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 168.05 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 1.41 | CX LogD: -5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.90 |
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):