| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111676
Max Phase: Preclinical
Molecular Formula: C19H24FN3O4S2
Molecular Weight: 441.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(SCC2CC2)c1
Standard InChI: InChI=1S/C19H24FN3O4S2/c1-13(15-5-6-16(20)17(11-15)28-12-14-3-4-14)22-29(26,27)10-2-8-23-9-7-18(24)21-19(23)25/h5-7,9,11,13-14,22H,2-4,8,10,12H2,1H3,(H,21,24,25)/t13-/m1/s1
Standard InChI Key: AZQYNEMFYKMIIJ-CYBMUJFWSA-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: 441.55 | Molecular Weight (Monoisotopic): 441.1192 | AlogP: 2.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.55 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):