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ID: ALA1365022
Max Phase: Preclinical
Molecular Formula: C17H15FN2O2
Molecular Weight: 298.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1
Standard InChI: InChI=1S/C17H15FN2O2/c1-10-3-4-12(9-14(10)18)19-17(21)16-8-11-7-13(22-2)5-6-15(11)20-16/h3-9,20H,1-2H3,(H,19,21)
Standard InChI Key: CMXUKKOQMOIOGB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Prion protein 409 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 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: 298.32 | Molecular Weight (Monoisotopic): 298.1118 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):