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ID: ALA451611
Max Phase: Preclinical
Molecular Formula: C14H10BrN5O6
Molecular Weight: 424.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br)Nc1ccccc1
Standard InChI: InChI=1S/C14H10BrN5O6/c15-12-10(6-9(19(23)24)7-11(12)20(25)26)13(21)17-18-14(22)16-8-4-2-1-3-5-8/h1-7H,(H,17,21)(H2,16,18,22)
Standard InChI Key: GSLFCLBARLUAMP-UHFFFAOYSA-N
Associated Targets(non-human)
ATP phosphoribosyltransferase 28 Activities
Mycolicibacterium smegmatis 8003 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 424.17 | Molecular Weight (Monoisotopic): 422.9814 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 156.51 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.76 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.84 |
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):