| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271609
Max Phase: Preclinical
Molecular Formula: C18H16N4S
Molecular Weight: 320.42
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2cc(-c3nc4ccccc4s3)c(N)nc2c1
Standard InChI: InChI=1S/C18H16N4S/c1-22(2)12-8-7-11-9-13(17(19)20-15(11)10-12)18-21-14-5-3-4-6-16(14)23-18/h3-10H,1-2H3,(H2,19,20)
Standard InChI Key: PEGBLFNGQYLMMI-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania mexicana 936 Activities
J774.A1 2436 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: | 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 |
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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: 320.42 | Molecular Weight (Monoisotopic): 320.1096 | AlogP: 4.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.10 | CX LogP: 4.17 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.53 |
References
| 1. Hammill JT, Sviripa VM, Kril LM, Ortiz D, Fargo CM, Kim HS, Chen Y, Rector J, Rice AL, Domagalska MA, Begley KL, Liu C, Rangnekar VM, Dujardin JC, Watt DS, Landfear SM, Guy RK.. (2021) Amino-Substituted 3-Aryl- and 3-Heteroarylquinolines as Potential Antileishmanial Agents., 64 (16.0): [PMID:34355566] [10.1021/acs.jmedchem.1c00813] |
Source
Source(1):