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ID: ALA3431438
Max Phase: Preclinical
Molecular Formula: C16H18Br2Cl2N4OS
Molecular Weight: 472.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12
Standard InChI: InChI=1S/C16H16Br2N4OS.2ClH/c17-11-6-10(7-12(18)8-11)9-19-3-1-4-20-16-21-13-2-5-24-14(13)15(23)22-16;;/h2,5-8,19H,1,3-4,9H2,(H2,20,21,22,23);2*1H
Standard InChI Key: PSCNHMTXDSYSOD-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: 472.21 | Molecular Weight (Monoisotopic): 469.9412 | AlogP: 4.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 8.30 | CX LogP: 4.16 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.45 |
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):