ID: ALA1393829
Chembl Id: CHEMBL1393829
PubChem CID: 2927523
Max Phase: Preclinical
Molecular Formula: C19H20N2O2S
Molecular Weight: 340.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
Standard InChI: InChI=1S/C19H20N2O2S/c1-12(2)11-16(22)21-18(15-6-4-10-24-15)14-8-7-13-5-3-9-20-17(13)19(14)23/h3-10,12,18,23H,11H2,1-2H3,(H,21,22)
Standard InChI Key: MDLWLVWPYPTEPB-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 |
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| Molecular Weight: 340.45 | Molecular Weight (Monoisotopic): 340.1245 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.52 | CX Basic pKa: 4.45 | CX LogP: 3.90 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.28 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. 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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