| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3664508
Max Phase: Preclinical
Molecular Formula: C24H25F2N3O5S
Molecular Weight: 505.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C24H25F2N3O5S/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-3-12-29(21)35(33,34)14-4-11-28-13-10-22(30)27-23(28)31/h1-2,5-8,10,13,15-16,21,32H,3-4,9,11-12,14H2,(H,27,30,31)
Standard InChI Key: MTEJEQAHGHQUCJ-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: 505.54 | Molecular Weight (Monoisotopic): 505.1483 | AlogP: 1.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -1.04 |
References
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(1):