| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420333
Max Phase: Preclinical
Molecular Formula: C22H21N3O5
Molecular Weight: 407.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C22H21N3O5/c26-16-13-18(25-12-11-17(27)23-22(25)29)30-20(16)21(28)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-20,26H,13H2,(H,24,28)(H,23,27,29)/t16-,18+,20-/m0/s1
Standard InChI Key: NOLJGFDBKAOCKL-HQRMLTQVSA-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: 407.43 | Molecular Weight (Monoisotopic): 407.1481 | AlogP: 1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.08 |
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):