| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547176
Max Phase: Preclinical
Molecular Formula: C21H28N2O
Molecular Weight: 324.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCC(CCN1CCC(O)CC1)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H28N2O/c22-17-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)13-16-23-14-11-20(24)12-15-23/h1-10,20,24H,11-17,22H2
Standard InChI Key: KOEOPFMUSPHSQB-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
CRT Chloroquine resistance transporter (206 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: Unknown | 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: 324.47 | Molecular Weight (Monoisotopic): 324.2202 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 2.30 | CX LogD: -1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.26 |
References
| 1. 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):