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ID: ALA3431428
Max Phase: Preclinical
Molecular Formula: C13H20N4O3
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(=O)c2c(N)onc2n(CCCC)c1=O
Standard InChI: InChI=1S/C13H20N4O3/c1-3-5-7-16-11-9(10(14)20-15-11)12(18)17(13(16)19)8-6-4-2/h3-8,14H2,1-2H3
Standard InChI Key: BBFXZYNPEPMKOW-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: 280.33 | Molecular Weight (Monoisotopic): 280.1535 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.06 |
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):