ID: ALA518604
Chembl Id: CHEMBL518604
PubChem CID: 44571250
Max Phase: Preclinical
Molecular Formula: C21H16N4O5S2
Molecular Weight: 468.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
Standard InChI: InChI=1S/C21H16N4O5S2/c1-12-19(32-20(22-12)13-5-4-6-14(9-13)25(29)30)21(28)24(11-18(26)27)10-17-23-15-7-2-3-8-16(15)31-17/h2-9H,10-11H2,1H3,(H,26,27)
Standard InChI Key: LYNLCLXITWUQNV-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: 468.52 | Molecular Weight (Monoisotopic): 468.0562 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.53 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.71 | CX Basic pKa: 1.64 | CX LogP: 3.57 | CX LogD: 0.27 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -2.20 |
| 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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