| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158113
Max Phase: Preclinical
Molecular Formula: C11H11ClN4
Molecular Weight: 234.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)cc(NCc2ccccc2)n1
Standard InChI: InChI=1S/C11H11ClN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
Standard InChI Key: GXNJAZPAQIPYMJ-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: 234.69 | Molecular Weight (Monoisotopic): 234.0672 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.10 | CX LogP: 2.52 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.55 |
References
| 1. Trantolo DJ, Wright GE, Brown NC.. (1986) Inhibitors of Bacillus subtilis DNA polymerase III. Influence of modifications in the pyrimidine ring of anilino- and (benzylamino)pyrimidines., 29 (5): [PMID:3084785] [10.1021/jm00155a016] |
Source
Source(1):