| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3393118
Max Phase: Preclinical
Molecular Formula: C12H16N4
Molecular Weight: 216.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2nc(N3CCCCC3)[nH]c2c1
Standard InChI: InChI=1S/C12H16N4/c13-9-4-5-10-11(8-9)15-12(14-10)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,13H2,(H,14,15)
Standard InChI Key: NKAPXWIFLZNFAE-UHFFFAOYSA-N
Associated Targets(non-human)
Apical membrane antigen 1 72 Activities
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 |
|---|
Properties
| Molecular Weight: 216.29 | Molecular Weight (Monoisotopic): 216.1375 | AlogP: 2.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 6.91 | CX LogP: 2.07 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -1.44 |
References
| 1. Ge X, MacRaild CA, Devine SM, Debono CO, Wang G, Scammells PJ, Scanlon MJ, Anders RF, Foley M, Norton RS.. (2014) Ligand-induced conformational change of Plasmodium falciparum AMA1 detected using 19F NMR., 57 (15): [PMID:25068708] [10.1021/jm500390g] |
Source
Source(1):