| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA461201
Max Phase: Preclinical
Molecular Formula: C26H23ClN2O6
Molecular Weight: 494.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
Standard InChI: InChI=1S/C26H23ClN2O6/c1-33-19-11-17(12-20(34-2)25(19)35-3)22-21(23(30)16-6-8-18(27)9-7-16)24(31)26(32)29(22)14-15-5-4-10-28-13-15/h4-13,22,31H,14H2,1-3H3
Standard InChI Key: AYHJMQNCWLNOEL-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: 494.93 | Molecular Weight (Monoisotopic): 494.1245 | AlogP: 4.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 4.81 | CX LogP: 2.89 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.94 |
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):