| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA54950
Max Phase: Preclinical
Molecular Formula: C13H13N3O2
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(Nc2ccc3c(c2)CCC3)nc(O)n1
Standard InChI: InChI=1S/C13H13N3O2/c17-12-7-11(15-13(18)16-12)14-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H3,14,15,16,17,18)
Standard InChI Key: CVUMGFDAIXWWCV-UHFFFAOYSA-N
Associated Targets(non-human)
DNA topoisomerase III 145 Activities
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 243.27 | Molecular Weight (Monoisotopic): 243.1008 | AlogP: 2.12 | #Rotatable Bonds: 2 |
| 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: 12.23 | CX Basic pKa: 0.71 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.10 |
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. Tarantino PM, Zhi C, Gambino JJ, Wright GE, Brown NC.. (1999) 6-Anilinouracil-based inhibitors of Bacillus subtilis DNA polymerase III: antipolymerase and antimicrobial structure-activity relationships based on substitution at uracil N3., 42 (11): [PMID:10354411] [10.1021/jm980693i] |
| 3. 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] |
| 4. 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] |
| 5. Brown NC, Gambino J, Wright GE.. (1977) Inhibitors of Bacillus subtilis DNA polymerase III. 6-(arylalkylamino)uracils and 6-anilinouracils., 20 (9): [PMID:411934] [10.1021/jm00219a015] |
Source
Source(1):