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ID: ALA1610901
Max Phase: Preclinical
Molecular Formula: C15H16FNO2S
Molecular Weight: 293.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C15H16FNO2S/c1-2-17(12-13-6-4-3-5-7-13)20(18,19)15-10-8-14(16)9-11-15/h3-11H,2,12H2,1H3
Standard InChI Key: LBULFICUNDOGFX-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 293.36 | Molecular Weight (Monoisotopic): 293.0886 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):