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ID: ALA3431429
Max Phase: Preclinical
Molecular Formula: C13H11BrClN5S
Molecular Weight: 303.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Nc1nccc(-c2csc(Nc3ccc(Cl)cc3)n2)n1
Standard InChI: InChI=1S/C13H10ClN5S.BrH/c14-8-1-3-9(4-2-8)17-13-19-11(7-20-13)10-5-6-16-12(15)18-10;/h1-7H,(H,17,19)(H2,15,16,18);1H
Standard InChI Key: WHRYAEAWXKACSC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Leishmania donovani 89745 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei brucei 13300 Activities
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Sterol 14-alpha demethylase 857 Activities
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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 |
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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: 303.78 | Molecular Weight (Monoisotopic): 303.0345 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 2.92 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.82 |
References
| 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] |
Source
Source(1):