ID: ALA479438
Chembl Id: CHEMBL479438
PubChem CID: 44571253
Max Phase: Preclinical
Molecular Formula: C25H19N3O3S2
Molecular Weight: 473.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(-c2ccc3ccccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
Standard InChI: InChI=1S/C25H19N3O3S2/c1-15-23(33-24(26-15)18-11-10-16-6-2-3-7-17(16)12-18)25(31)28(14-22(29)30)13-21-27-19-8-4-5-9-20(19)32-21/h2-12H,13-14H2,1H3,(H,29,30)
Standard InChI Key: JEAGXAHVMUSFHV-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: 473.58 | Molecular Weight (Monoisotopic): 473.0868 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.39 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 1.66 | CX LogP: 4.62 | CX LogD: 1.45 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.73 |
| 1. Desroy N, Moreau F, Briet S, Le Fralliec G, Floquet S, Durant L, Vongsouthi V, Gerusz V, Denis A, Escaich S.. (2009) Towards Gram-negative antivirulence drugs: new inhibitors of HldE kinase., 17 (3): [PMID:19124251] [10.1016/j.bmc.2008.12.021] |
Source(1):
