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ID: ALA1349162
Max Phase: Preclinical
Molecular Formula: C19H23BrFN3O4S
Molecular Weight: 488.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3cccc(Br)c3F)CC2)n1C
Standard InChI: InChI=1S/C19H23BrFN3O4S/c1-22-16(19(25)28-2)7-8-17(22)29(26,27)24-10-4-9-23(11-12-24)13-14-5-3-6-15(20)18(14)21/h3,5-8H,4,9-13H2,1-2H3
Standard InChI Key: HCSWAMGBOJXIHF-UHFFFAOYSA-N
Associated Targets(Human)
ATM Tchem Serine-protein kinase ATM (4198 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 488.38 | Molecular Weight (Monoisotopic): 487.0577 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 2.89 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):