| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA518011
Max Phase: Preclinical
Molecular Formula: C27H25NO4S2
Molecular Weight: 491.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4cccs4)C3)C2c2cccs2)cc1
Standard InChI: InChI=1S/C27H25NO4S2/c1-16-24(27(30)32-15-17-7-9-19(31-2)10-8-17)26(23-6-4-12-34-23)25-20(28-16)13-18(14-21(25)29)22-5-3-11-33-22/h3-12,18,26,28H,13-15H2,1-2H3
Standard InChI Key: BAVQILLWTOOIGC-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: 491.63 | Molecular Weight (Monoisotopic): 491.1225 | AlogP: 5.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.04 |
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):