| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664504
Max Phase: Preclinical
Molecular Formula: C24H26FN3O5S
Molecular Weight: 487.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1
Standard InChI: InChI=1S/C24H26FN3O5S/c1-2-21(18-7-10-20(25)22(13-18)33-15-17-3-4-17)27-34(31,32)19-8-5-16(6-9-19)14-28-12-11-23(29)26-24(28)30/h5-13,17,21,27H,2-4,14-15H2,1H3,(H,26,29,30)/t21-/m1/s1
Standard InChI Key: HARBOACBOCWWLH-OAQYLSRUSA-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: 487.55 | Molecular Weight (Monoisotopic): 487.1577 | AlogP: 2.94 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.32 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):