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ID: ALA1702510
Max Phase: Preclinical
Molecular Formula: C23H22Cl2F3N3O3
Molecular Weight: 516.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C23H22Cl2F3N3O3/c1-30(13-20(32)29-17-6-7-19(25)18(12-17)23(26,27)28)21(33)15-8-10-31(11-9-15)22(34)14-2-4-16(24)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,29,32)
Standard InChI Key: WTESAGMOVONOBN-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 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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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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: 516.35 | Molecular Weight (Monoisotopic): 515.0990 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):