| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347010
Max Phase: Preclinical
Molecular Formula: C18H17ClN4S
Molecular Weight: 356.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCc2ccccc2)cc(SCc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C18H17ClN4S/c19-15-8-6-14(7-9-15)12-24-17-10-16(22-18(20)23-17)21-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H3,20,21,22,23)
Standard InChI Key: PGDLJWBCWPCXOW-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: 356.88 | Molecular Weight (Monoisotopic): 356.0862 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.27 | CX LogP: 5.14 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.63 |
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):