| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664497
Max Phase: Preclinical
Molecular Formula: C18H23N3O6S
Molecular Weight: 409.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(S(=O)(=O)NC2(CCCOCn3ccc(=O)[nH]c3=O)CC2)c1
Standard InChI: InChI=1S/C18H23N3O6S/c1-26-14-4-2-5-15(12-14)28(24,25)20-18(8-9-18)7-3-11-27-13-21-10-6-16(22)19-17(21)23/h2,4-6,10,12,20H,3,7-9,11,13H2,1H3,(H,19,22,23)
Standard InChI Key: XCMBKHZFZSPSRZ-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: 409.46 | Molecular Weight (Monoisotopic): 409.1308 | AlogP: 0.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 119.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.84 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):