| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414807
Max Phase: Preclinical
Molecular Formula: C19H18N4O6S
Molecular Weight: 430.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C19H18N4O6S/c1-29-12-4-2-10(3-5-12)15-7-13(16(30-15)18(26)27)22-19(28)23-14(17(24)25)6-11-8-20-9-21-11/h2-5,7-9,14H,6H2,1H3,(H,20,21)(H,24,25)(H,26,27)(H2,22,23,28)/t14-/m0/s1
Standard InChI Key: IXESEYJOQIPGOR-AWEZNQCLSA-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: 430.44 | Molecular Weight (Monoisotopic): 430.0947 | AlogP: 2.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.64 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 6.55 | CX LogP: 1.00 | CX LogD: -2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -0.92 |
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):