| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA459306
Max Phase: Preclinical
Molecular Formula: C23H18N4O4S
Molecular Weight: 446.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
Standard InChI: InChI=1S/C23H18N4O4S/c28-21(26-23-25-18-12-11-17(27(30)31)13-20(18)32-23)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,29)(H,25,26,28)
Standard InChI Key: STLROCJHRRQOKA-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: 446.49 | Molecular Weight (Monoisotopic): 446.1049 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.63 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.93 |
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):