| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664511
Max Phase: Preclinical
Molecular Formula: C21H29N3O6S
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
Standard InChI: InChI=1S/C21H29N3O6S/c1-21(2,15-29-12-4-10-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26)
Standard InChI Key: TWVRINBNWWHEQL-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: 451.55 | Molecular Weight (Monoisotopic): 451.1777 | AlogP: 1.49 | #Rotatable Bonds: 12 |
| 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: 9.71 | CX Basic pKa: | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.50 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):