| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA441976
Max Phase: Preclinical
Molecular Formula: C11H10ClN3O2
Molecular Weight: 251.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(Nc2cccc(CCl)c2)nc(O)n1
Standard InChI: InChI=1S/C11H10ClN3O2/c12-6-7-2-1-3-8(4-7)13-9-5-10(16)15-11(17)14-9/h1-5H,6H2,(H3,13,14,15,16,17)
Standard InChI Key: BSCDQRQTUBAGAT-UHFFFAOYSA-N
Associated Targets(non-human)
DNA topoisomerase III 145 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: 251.67 | Molecular Weight (Monoisotopic): 251.0462 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 0.67 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -1.18 |
References
| 1. Wright GE, Gambino JJ.. (1984) Quantitative structure-activity relationships of 6-anilinouracils as inhibitors of Bacillus subtilis DNA polymerase III., 27 (2): [PMID:6420570] [10.1021/jm00368a013] |
| 2. Wright GE, Brown NC.. (1980) Inhibitors of Bacillus subtilis DNA polymerase III. 6-Anilinouracils and 6-(alkylamino)uracils., 23 (1): [PMID:6767030] [10.1021/jm00175a007] |
Source
Source(1):