| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1618211
Max Phase: Preclinical
Molecular Formula: C18H19ClN2S
Molecular Weight: 330.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2
Standard InChI: InChI=1S/C18H19ClN2S/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)22-18/h1-6,12,16,20H,7-11H2
Standard InChI Key: YITAORWEHMMACD-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: 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 |
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Properties
| Molecular Weight: 330.88 | Molecular Weight (Monoisotopic): 330.0957 | AlogP: 3.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 4.27 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
| 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(2):