ID: ALA3431444
Chembl Id: CHEMBL3431444
PubChem CID: 91800835
Max Phase: Preclinical
Molecular Formula: C10H9Cl3N2O
Molecular Weight: 243.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCc1ccc2c(Cl)cc(Cl)c(O)c2n1
Standard InChI: InChI=1S/C10H8Cl2N2O.ClH/c11-7-3-8(12)10(15)9-6(7)2-1-5(4-13)14-9;/h1-3,15H,4,13H2;1H
Standard InChI Key: JTWWGOJGERXGGR-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: 243.09 | Molecular Weight (Monoisotopic): 242.0014 | AlogP: 2.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.83 | CX Basic pKa: 8.40 | CX LogP: 1.36 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -0.52 |
| 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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