| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA126013
Max Phase: Preclinical
Molecular Formula: C7H9N3O2
Molecular Weight: 167.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNc1cc(O)nc(O)n1
Standard InChI: InChI=1S/C7H9N3O2/c1-2-3-8-5-4-6(11)10-7(12)9-5/h2,4H,1,3H2,(H3,8,9,10,11,12)
Standard InChI Key: JEBCEODODJJXLY-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: 167.17 | Molecular Weight (Monoisotopic): 167.0695 | AlogP: 0.49 | #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: 8.74 | CX Basic pKa: 1.49 | CX LogP: 1.51 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: -1.08 |
References
| 1. 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):