| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664509
Max Phase: Preclinical
Molecular Formula: C18H23N3O4S
Molecular Weight: 377.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC1(c2ccccc2)CC1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
Standard InChI: InChI=1S/C18H23N3O4S/c1-20(14-18(9-10-18)15-6-3-2-4-7-15)26(24,25)13-5-11-21-12-8-16(22)19-17(21)23/h2-4,6-8,12H,5,9-11,13-14H2,1H3,(H,19,22,23)
Standard InChI Key: VMQBFUZLKOVRRN-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: 377.47 | Molecular Weight (Monoisotopic): 377.1409 | AlogP: 0.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.92 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):