| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420344
Max Phase: Preclinical
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCn1ccc(=O)[nH]c1=O)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H21N3O3/c25-18-12-15-24(21(27)23-18)14-7-13-22-20(26)19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,15,19H,7,13-14H2,(H,22,26)(H,23,25,27)
Standard InChI Key: XSSMNOYEHNIYJW-UHFFFAOYSA-N
Associated Targets(Human)
dUTP pyrophosphatase 446 Activities
Associated Targets(non-human)
L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 1.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.94 |
References
| 1. Hampton SE, Schipani A, Bosch-Navarrete C, Recio E, Kaiser M, Kahnberg P, González-Pacanowska D, Johansson NG, Gilbert IH.. (2013) Investigation of acyclic uridine amide and 5'-amido nucleoside analogues as potential inhibitors of the Plasmodium falciparum dUTPase., 21 (18): [PMID:23916149] [10.1016/j.bmc.2013.07.004] |
Source
Source(1):