| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA349592
Max Phase: Preclinical
Molecular Formula: C13H14N4O
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)cc(Nc2ccc3c(c2)CCC3)n1
Standard InChI: InChI=1S/C13H14N4O/c14-13-16-11(7-12(18)17-13)15-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H4,14,15,16,17,18)
Standard InChI Key: YUPQFUXJUXRXOG-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: 242.28 | Molecular Weight (Monoisotopic): 242.1168 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: 2.88 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.18 |
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):