| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA54490
Max Phase: Preclinical
Molecular Formula: C12H13N3O3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2cc(O)nc(O)n2)cc1CO
Standard InChI: InChI=1S/C12H13N3O3/c1-7-2-3-9(4-8(7)6-16)13-10-5-11(17)15-12(18)14-10/h2-5,16H,6H2,1H3,(H3,13,14,15,17,18)
Standard InChI Key: XTWVXVNCYFRNJN-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: 247.25 | Molecular Weight (Monoisotopic): 247.0957 | AlogP: 1.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 0.70 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.80 |
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):