| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1275700
Max Phase: Preclinical
Molecular Formula: C11H17N3O2
Molecular Weight: 223.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCN2CCCC2)c(=O)[nH]1
Standard InChI: InChI=1S/C11H17N3O2/c15-10-4-9-14(11(16)12-10)8-3-7-13-5-1-2-6-13/h4,9H,1-3,5-8H2,(H,12,15,16)
Standard InChI Key: QWJVKRZERLJSHT-UHFFFAOYSA-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: 223.28 | Molecular Weight (Monoisotopic): 223.1321 | AlogP: 0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.10 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 9.13 | CX LogP: -0.51 | CX LogD: -1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.29 |
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):