| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3414794
Max Phase: Preclinical
Molecular Formula: C24H21N3O6S
Molecular Weight: 479.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C24H21N3O6S/c1-33-15-8-6-13(7-9-15)20-11-18(21(34-20)23(30)31)26-24(32)27-19(22(28)29)10-14-12-25-17-5-3-2-4-16(14)17/h2-9,11-12,19,25H,10H2,1H3,(H,28,29)(H,30,31)(H2,26,27,32)/t19-/m0/s1
Standard InChI Key: ONGKCSSYAOSNJT-IBGZPJMESA-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: 479.51 | Molecular Weight (Monoisotopic): 479.1151 | AlogP: 4.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 140.75 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 4.61 | CX LogD: -1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.84 |
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):