ID: ALA520257
Chembl Id: CHEMBL520257
PubChem CID: 24762414
Max Phase: Preclinical
Molecular Formula: C22H19N3O5S
Molecular Weight: 437.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)o2)c1
Standard InChI: InChI=1S/C22H19N3O5S/c1-13-20(30-21(23-13)14-6-5-7-15(10-14)29-2)22(28)25(12-19(26)27)11-18-24-16-8-3-4-9-17(16)31-18/h3-10H,11-12H2,1-2H3,(H,26,27)
Standard InChI Key: NOUULLCQZBPKMI-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: 437.48 | Molecular Weight (Monoisotopic): 437.1045 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.76 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: 1.58 | CX LogP: 2.55 | CX LogD: -0.69 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.57 |
| 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] |
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