| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664506
Max Phase: Preclinical
Molecular Formula: C24H27N3O5S
Molecular Weight: 469.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)
Standard InChI Key: NBGXNYZRJDHHHU-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: 469.56 | Molecular Weight (Monoisotopic): 469.1671 | AlogP: 1.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -0.87 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):