| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1275702
Max Phase: Preclinical
Molecular Formula: C12H19N3O2
Molecular Weight: 237.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCCN2CCCC2)c(=O)[nH]1
Standard InChI: InChI=1S/C12H19N3O2/c16-11-5-10-15(12(17)13-11)9-4-3-8-14-6-1-2-7-14/h5,10H,1-4,6-9H2,(H,13,16,17)
Standard InChI Key: OUVKMYBBPDEUGC-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: 237.30 | Molecular Weight (Monoisotopic): 237.1477 | AlogP: 0.41 | #Rotatable Bonds: 5 |
| 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: 10.34 | CX Basic pKa: 9.73 | CX LogP: -0.20 | CX LogD: -2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -1.22 |
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):