ID: ALA3414785
Chembl Id: CHEMBL3414785
PubChem CID: 118732835
Max Phase: Preclinical
Molecular Formula: C14H15N2O7PS
Molecular Weight: 386.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(NC(=O)NCP(=O)(O)O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C14H15N2O7PS/c1-23-9-4-2-8(3-5-9)11-6-10(12(25-11)13(17)18)16-14(19)15-7-24(20,21)22/h2-6H,7H2,1H3,(H,17,18)(H2,15,16,19)(H2,20,21,22)
Standard InChI Key: UAQTTWNSQDVXIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 386.32 | Molecular Weight (Monoisotopic): 386.0338 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.19 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.55 | CX Basic pKa: ┄ | CX LogP: 1.66 | CX LogD: -4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.02 |
| 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] |
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