| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664501
Max Phase: Preclinical
Molecular Formula: C21H22N4O7S
Molecular Weight: 474.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(CCn1ccc(=O)[nH]c1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C21H22N4O7S/c1-24(18(20(27)23-29)11-13-25-14-12-19(26)22-21(25)28)33(30,31)17-9-7-16(8-10-17)32-15-5-3-2-4-6-15/h2-10,12,14,18,29H,11,13H2,1H3,(H,23,27)(H,22,26,28)
Standard InChI Key: VIEQRNPONXPTPB-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: 474.50 | Molecular Weight (Monoisotopic): 474.1209 | AlogP: 0.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -0.92 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):