| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664496
Max Phase: Preclinical
Molecular Formula: C17H21N3O5S
Molecular Weight: 379.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(COCCCC2(NS(=O)(=O)c3ccccc3)CC2)c(=O)[nH]1
Standard InChI: InChI=1S/C17H21N3O5S/c21-15-7-11-20(16(22)18-15)13-25-12-4-8-17(9-10-17)19-26(23,24)14-5-2-1-3-6-14/h1-3,5-7,11,19H,4,8-10,12-13H2,(H,18,21,22)
Standard InChI Key: BYFBPMZMBKQUFO-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: 379.44 | Molecular Weight (Monoisotopic): 379.1202 | AlogP: 0.80 | #Rotatable Bonds: 9 |
| 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: 9.58 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.72 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):