| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1275719
Max Phase: Preclinical
Molecular Formula: C13H21N3O3
Molecular Weight: 267.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCCN2CCC[C@H]2CO)c(=O)[nH]1
Standard InChI: InChI=1S/C13H21N3O3/c17-10-11-4-3-8-15(11)6-1-2-7-16-9-5-12(18)14-13(16)19/h5,9,11,17H,1-4,6-8,10H2,(H,14,18,19)/t11-/m0/s1
Standard InChI Key: VAWBZKBIZJCEQJ-NSHDSACASA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 Activities
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 |
|---|
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: 267.33 | Molecular Weight (Monoisotopic): 267.1583 | AlogP: -0.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.33 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.27 | CX Basic pKa: 9.63 | CX LogP: -0.75 | CX LogD: -2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -0.74 |
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):