| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA523351
Max Phase: Preclinical
Molecular Formula: C18H12N6O7
Molecular Weight: 424.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1
Standard InChI: InChI=1S/C18H12N6O7/c25-11-3-1-2-9(6-11)19-13-8-14(18(24(29)30)17-16(13)21-31-22-17)20-12-5-4-10(23(27)28)7-15(12)26/h1-8,19-20,25-26H
Standard InChI Key: HFBWRVRWOWDQHQ-UHFFFAOYSA-N
Associated Targets(non-human)
ATP phosphoribosyltransferase 28 Activities
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 424.33 | Molecular Weight (Monoisotopic): 424.0767 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 189.72 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.11 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -1.10 |
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):