| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664510
Max Phase: Preclinical
Molecular Formula: C20H27N3O5S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1cccc(OCC2CC2)c1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
Standard InChI: InChI=1S/C20H27N3O5S/c1-22(11-8-16-4-2-5-18(14-16)28-15-17-6-7-17)29(26,27)13-3-10-23-12-9-19(24)21-20(23)25/h2,4-5,9,12,14,17H,3,6-8,10-11,13,15H2,1H3,(H,21,24,25)
Standard InChI Key: OGFMZDDFSZGWHX-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: 421.52 | Molecular Weight (Monoisotopic): 421.1671 | AlogP: 1.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.27 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):