| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1277898
Max Phase: Preclinical
Molecular Formula: C21H22N2O6
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(COCCO)C(=O)C1Cc1cccc(OCc2ccccc2)c1
Standard InChI: InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,18,24H,9-10,12-14H2,(H,22,25,27)
Standard InChI Key: KTBGXWUGOOTKNO-UHFFFAOYSA-N
Associated Targets(Human)
Uridine phosphorylase 1 88 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 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: 398.42 | Molecular Weight (Monoisotopic): 398.1478 | AlogP: 1.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.40 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.34 |
References
| 1. Cui H, Ruda GF, Carrero-Lérida J, Ruiz-Pérez LM, Gilbert IH, González-Pacanowska D.. (2010) Exploring new inhibitors of Plasmodium falciparum purine nucleoside phosphorylase., 45 (11): [PMID:20817362] [10.1016/j.ejmech.2010.08.026] |
Source
Source(1):