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ID: ALA1496545
Max Phase: Preclinical
Molecular Formula: C19H16FN3O2
Molecular Weight: 337.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C19H16FN3O2/c20-16-8-6-14(7-9-16)12-21-18(24)13-23-19(25)11-10-17(22-23)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,21,24)
Standard InChI Key: PZYJYEBPNDTYSV-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 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: 337.35 | Molecular Weight (Monoisotopic): 337.1227 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):