| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157927
Max Phase: Preclinical
Molecular Formula: C11H10N4O3
Molecular Weight: 246.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2nc(O)nc(O)c2N=O)cc1
Standard InChI: InChI=1S/C11H10N4O3/c1-6-2-4-7(5-3-6)12-9-8(15-18)10(16)14-11(17)13-9/h2-5H,1H3,(H3,12,13,14,16,17)
Standard InChI Key: KISQMZNLGUJUJL-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: 246.23 | Molecular Weight (Monoisotopic): 246.0753 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -0.95 |
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):