| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211180
Max Phase: Preclinical
Molecular Formula: C21H20ClN3S
Molecular Weight: 381.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(NCCCNCc3csc4ccccc34)ccnc2c1
Standard InChI: InChI=1S/C21H20ClN3S/c22-16-6-7-18-19(8-11-25-20(18)12-16)24-10-3-9-23-13-15-14-26-21-5-2-1-4-17(15)21/h1-2,4-8,11-12,14,23H,3,9-10,13H2,(H,24,25)
Standard InChI Key: VMHIFTBHFFDLSB-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Leishmania tropica 461 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania infantum 5912 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: 381.93 | Molecular Weight (Monoisotopic): 381.1066 | AlogP: 5.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.95 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 4.50 | CX LogD: 2.34 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.61 |
References
| 1. Konstantinović J, Videnović M, Orsini S, Bogojević K, D'Alessandro S, Scaccabarozzi D, Terzić Jovanović N, Gradoni L, Basilico N, Šolaja BA.. (2018) Novel Aminoquinoline Derivatives Significantly Reduce Parasite Load in Leishmania infantum Infected Mice., 9 (7): [PMID:30034591] [10.1021/acsmedchemlett.8b00053] |
Source
Source(1):