| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA493482
Max Phase: Preclinical
Molecular Formula: C19H18N6O6S2
Molecular Weight: 490.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1N
Standard InChI: InChI=1S/C19H18N6O6S2/c1-11-10-16(24-22-12-2-6-14(7-3-12)32(26,27)28)18(21)19(17(11)20)25-23-13-4-8-15(9-5-13)33(29,30)31/h2-10H,20-21H2,1H3,(H,26,27,28)(H,29,30,31)/b24-22+,25-23+
Standard InChI Key: AUPOYHVOSSAUEG-BQASJOSNSA-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: 490.52 | Molecular Weight (Monoisotopic): 490.0729 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 210.22 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -8.50 | CX Basic pKa: 1.31 | CX LogP: 0.94 | CX LogD: -0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: -0.46 |
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):