| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414806
Max Phase: Preclinical
Molecular Formula: C34H27N3O8S
Molecular Weight: 637.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(-c2ccc(-c3ccc(C(O)c4ccccc4[N+](=O)[O-])cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C34H27N3O8S/c38-30(25-8-4-5-9-28(25)37(44)45)24-16-12-22(13-17-24)21-10-14-23(15-11-21)29-19-26(31(46-29)33(41)42)35-34(43)36-27(32(39)40)18-20-6-2-1-3-7-20/h1-17,19,27,30,38H,18H2,(H,39,40)(H,41,42)(H2,35,36,43)/t27-,30?/m0/s1
Standard InChI Key: XSOMANPBJVKCHV-CEBUJLNPSA-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: 637.67 | Molecular Weight (Monoisotopic): 637.1519 | AlogP: 6.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 179.10 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 7.27 | CX LogD: 0.94 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: -0.80 |
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):