| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2057599
Max Phase: Preclinical
Molecular Formula: C21H29N3O6S
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
Standard InChI: InChI=1S/C21H29N3O6S/c1-21(2,10-4-12-29-15-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26)
Standard InChI Key: BSIMJJXTQQCGCG-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: 451.55 | Molecular Weight (Monoisotopic): 451.1777 | AlogP: 1.84 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.17 |
References
| 1. Miyahara S, Miyakoshi H, Yokogawa T, Chong KT, Taguchi J, Muto T, Endoh K, Yano W, Wakasa T, Ueno H, Takao Y, Fujioka A, Hashimoto A, Itou K, Yamamura K, Nomura M, Nagasawa H, Shuto S, Fukuoka M.. (2012) Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors., 55 (7): [PMID:22339362] [10.1021/jm201628y] |
| 2. Miyahara S, Miyakoshi H, Yokogawa T, Chong KT, Taguchi J, Muto T, Endoh K, Yano W, Wakasa T, Ueno H, Takao Y, Fujioka A, Hashimoto A, Itou K, Yamamura K, Nomura M, Nagasawa H, Shuto S, Fukuoka M.. (2012) Discovery of highly potent human deoxyuridine triphosphatase inhibitors based on the conformation restriction strategy., 55 (11): [PMID:22607122] [10.1021/jm300416h] |
| 3. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
Source
Source(2):