| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664500
Max Phase: Preclinical
Molecular Formula: C23H26N4O5S
Molecular Weight: 470.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)nc1
Standard InChI: InChI=1S/C23H26N4O5S/c1-23(2,17-8-9-18(24-13-17)14-27-11-10-21(28)25-22(27)29)26-33(30,31)20-5-3-4-19(12-20)32-15-16-6-7-16/h3-5,8-13,16,26H,6-7,14-15H2,1-2H3,(H,25,28,29)
Standard InChI Key: QHZDLYWOASMRQW-UHFFFAOYSA-N
Associated Targets(Human)
dUTP pyrophosphatase 446 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: 470.55 | Molecular Weight (Monoisotopic): 470.1624 | AlogP: 1.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 3.76 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.47 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):