| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158985
Max Phase: Preclinical
Molecular Formula: C18H18N4S
Molecular Weight: 322.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCc2ccccc2)cc(SCc2ccccc2)n1
Standard InChI: InChI=1S/C18H18N4S/c19-18-21-16(20-12-14-7-3-1-4-8-14)11-17(22-18)23-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H3,19,20,21,22)
Standard InChI Key: IYMRMYAVCRXHQR-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: 322.44 | Molecular Weight (Monoisotopic): 322.1252 | AlogP: 3.96 | #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: 4.53 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.40 |
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):