| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664498
Max Phase: Preclinical
Molecular Formula: C19H25N3O6S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(COCCCCNS(=O)(=O)c2cccc(OCC3CC3)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C19H25N3O6S/c23-18-8-10-22(19(24)21-18)14-27-11-2-1-9-20-29(25,26)17-5-3-4-16(12-17)28-13-15-6-7-15/h3-5,8,10,12,15,20H,1-2,6-7,9,11,13-14H2,(H,21,23,24)
Standard InChI Key: LJBOYICSUJYUSI-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: 423.49 | Molecular Weight (Monoisotopic): 423.1464 | AlogP: 1.06 | #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: 9.53 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.33 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):