| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA459933
Max Phase: Preclinical
Molecular Formula: C21H16N4OS2
Molecular Weight: 404.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cc1nccs1
Standard InChI: InChI=1S/C21H16N4OS2/c26-17(13-18-22-11-12-27-18)14-28-21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-12H,13-14H2
Standard InChI Key: WFWGXGWFVIRPEA-UHFFFAOYSA-N
Associated Targets(non-human)
ATP phosphoribosyltransferase 28 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 404.52 | Molecular Weight (Monoisotopic): 404.0766 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 2.36 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.52 |
References
| 1. Cho Y, Ioerger TR, Sacchettini JC.. (2008) Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening., 51 (19): [PMID:18778048] [10.1021/jm800328v] |
Source
Source(1):