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ID: ALA3194520
Max Phase: Preclinical
Molecular Formula: C22H17F2N3O2
Molecular Weight: 393.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1
Standard InChI: InChI=1S/C22H17F2N3O2/c1-14(26-27-22(29)15-8-10-18(23)11-9-15)16-4-3-7-20(13-16)25-21(28)17-5-2-6-19(24)12-17/h2-13H,1H3,(H,25,28)(H,27,29)/b26-14+
Standard InChI Key: IDUSKRUCEHFNBD-VULFUBBASA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 393.39 | Molecular Weight (Monoisotopic): 393.1289 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 0.54 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):