| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2205324
Max Phase: Preclinical
Molecular Formula: C21H24N2
Molecular Weight: 304.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H24N2/c22-18-21(19-10-4-1-5-11-19,20-12-6-2-7-13-20)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2
Standard InChI Key: VXPUAJALRVCLNP-UHFFFAOYSA-N
Associated Targets(Human)
KCNA3 Tclin Voltage-gated potassium channel subunit Kv1.3 (1067 Activities)
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CRT Chloroquine resistance transporter (206 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 304.44 | Molecular Weight (Monoisotopic): 304.1939 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.03 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.83 | CX LogP: 4.47 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.74 |
References
| 1. Nguyen W, Howard BL, Jenkins DP, Wulff H, Thompson PE, Manallack DT.. (2012) Structure-activity relationship exploration of Kv1.3 blockers based on diphenoxylate., 22 (23): [PMID:23084278] [10.1016/j.bmcl.2012.09.080] |
| 2. Boudhar A, Ng XW, Loh CY, Chia WN, Tan ZM, Nosten F, Dymock BW, Tan KS.. (2016) Overcoming chloroquine resistance in malaria: Design, synthesis and structure-activity relationships of novel chemoreversal agents., 119 [PMID:27173385] [10.1016/j.ejmech.2016.04.058] |
Source
Source(1):