| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1275701
Max Phase: Preclinical
Molecular Formula: C12H19N3O3
Molecular Weight: 253.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCN2CCC[C@H]2CO)c(=O)[nH]1
Standard InChI: InChI=1S/C12H19N3O3/c16-9-10-3-1-5-14(10)6-2-7-15-8-4-11(17)13-12(15)18/h4,8,10,16H,1-3,5-7,9H2,(H,13,17,18)/t10-/m0/s1
Standard InChI Key: VGGAVTOTHPGQGN-JTQLQIEISA-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 |
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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: 253.30 | Molecular Weight (Monoisotopic): 253.1426 | AlogP: -0.62 | #Rotatable Bonds: 5 |
| 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: 10.15 | CX Basic pKa: 9.01 | CX LogP: -1.12 | CX LogD: -2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.78 |
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):