| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664495
Max Phase: Preclinical
Molecular Formula: C20H27N3O5S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/c1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C20H27N3O5S/c1-4-7-16-8-5-9-17(14-16)29(26,27)22-20(2,3)11-6-13-28-15-23-12-10-18(24)21-19(23)25/h4-5,7-10,12,14,22H,6,11,13,15H2,1-3H3,(H,21,24,25)/b7-4+
Standard InChI Key: KMJGXXIOFAJTNS-QPJJXVBHSA-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: 421.52 | Molecular Weight (Monoisotopic): 421.1671 | AlogP: 2.08 | #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: 9.57 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.73 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):