ID: ALA3414791
Chembl Id: CHEMBL3414791
PubChem CID: 118732841
Max Phase: Preclinical
Molecular Formula: C18H20N2O6S
Molecular Weight: 392.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C18H20N2O6S/c1-9(2)14(16(21)22)20-18(25)19-12-8-13(27-15(12)17(23)24)10-4-6-11(26-3)7-5-10/h4-9,14H,1-3H3,(H,21,22)(H,23,24)(H2,19,20,25)/t14-/m0/s1
Standard InChI Key: TXGPIYBFGTWXPV-AWEZNQCLSA-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: 392.43 | Molecular Weight (Monoisotopic): 392.1042 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.96 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.37 | CX Basic pKa: ┄ | CX LogP: 3.74 | CX LogD: -2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.57 | 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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