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ID: ALA3431435
Max Phase: Preclinical
Molecular Formula: C18H12N6O2
Molecular Weight: 344.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc21
Standard InChI: InChI=1S/C18H12N6O2/c25-17-13-8-12(4-3-11(13)10-26-17)22-18-19-7-5-15(23-18)14-9-21-24-16(14)2-1-6-20-24/h1-9H,10H2,(H,19,22,23)
Standard InChI Key: UGURUCGZCYCBFF-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: 344.33 | Molecular Weight (Monoisotopic): 344.1022 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 1.17 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
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):