| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA124858
Max Phase: Preclinical
Molecular Formula: C9H15N3O2
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNc1cc(O)nc(O)n1
Standard InChI: InChI=1S/C9H15N3O2/c1-6(2)3-4-10-7-5-8(13)12-9(14)11-7/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13,14)
Standard InChI Key: MALQURSGXLGIBR-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: 197.24 | Molecular Weight (Monoisotopic): 197.1164 | AlogP: 1.35 | #Rotatable Bonds: 4 |
| 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: 8.75 | CX Basic pKa: 1.52 | CX LogP: 2.39 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: -0.84 |
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):