| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472492
Max Phase: Preclinical
Molecular Formula: C21H26N2
Molecular Weight: 306.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C21H26N2/c1-3-7-17(8-4-1)15-20-21(19-11-13-23(20)14-12-19)22-16-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t20-,21-/m1/s1
Standard InChI Key: KVCSPXJPSUTKCH-NHCUHLMSSA-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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TAMH (37 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: 306.45 | Molecular Weight (Monoisotopic): 306.2096 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 3.98 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: 0.00 |
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):