ID: ALA481405
Chembl Id: CHEMBL481405
PubChem CID: 44571296
Max Phase: Preclinical
Molecular Formula: C23H18N4O3S2
Molecular Weight: 462.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
Standard InChI: InChI=1S/C23H18N4O3S2/c1-13-21(32-22(25-13)15-6-7-16-14(10-15)8-9-24-16)23(30)27(12-20(28)29)11-19-26-17-4-2-3-5-18(17)31-19/h2-10,24H,11-12H2,1H3,(H,28,29)
Standard InChI Key: BAAZKGXCTRVBMU-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: 462.56 | Molecular Weight (Monoisotopic): 462.0820 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.18 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 1.66 | CX LogP: 3.73 | CX LogD: 0.55 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.83 |
| 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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