ID: ALA3431430
Chembl Id: CHEMBL3431430
Cas Number: 1417640-16-4
PubChem CID: 91800820
Max Phase: Preclinical
Molecular Formula: C14H10N2O
Molecular Weight: 222.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nccc2ccc(-c3ccncc3)cc12
Standard InChI: InChI=1S/C14H10N2O/c17-14-13-9-12(10-3-6-15-7-4-10)2-1-11(13)5-8-16-14/h1-9H,(H,16,17)
Standard InChI Key: RFLWKIUUHREFSC-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 |
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| Molecular Weight: 222.25 | Molecular Weight (Monoisotopic): 222.0793 | AlogP: 3.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.78 | CX Basic pKa: 5.04 | CX LogP: 2.47 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.38 |
| 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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