ID: ALA3431427
Chembl Id: CHEMBL3431427
PubChem CID: 91800815
Max Phase: Preclinical
Molecular Formula: C20H26ClN3O2S
Molecular Weight: 407.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C20H26ClN3O2S/c1-23(2)15-16-3-7-19(8-4-16)24-13-11-18(12-14-24)22-27(25,26)20-9-5-17(21)6-10-20/h3-10,18,22H,11-15H2,1-2H3
Standard InChI Key: BLUUZKBHLUJLOS-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 407.97 | Molecular Weight (Monoisotopic): 407.1434 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.73 | CX Basic pKa: 8.97 | CX LogP: 2.85 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.93 |
| 1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data., [10.6019/CHEMBL3430912] |
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