ID: ALA491074
Chembl Id: CHEMBL491074
PubChem CID: 44569021
Max Phase: Preclinical
Molecular Formula: C10H9N3O4S
Molecular Weight: 267.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CC(=O)O)c1nc2cc([N+](=O)[O-])ccc2s1
Standard InChI: InChI=1S/C10H9N3O4S/c1-12(5-9(14)15)10-11-7-4-6(13(16)17)2-3-8(7)18-10/h2-4H,5H2,1H3,(H,14,15)
Standard InChI Key: GTRBLHHHSVCXMN-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: 267.27 | Molecular Weight (Monoisotopic): 267.0314 | AlogP: 1.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.57 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: 0.63 | CX LogP: 2.32 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -2.31 |
| 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] |
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