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ID: ALA1600188
Max Phase: Preclinical
Molecular Formula: C15H12N2O3S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1
Standard InChI: InChI=1S/C15H12N2O3S/c1-9(18)11-12(10-5-3-2-4-6-10)17(14(20)13(11)19)15-16-7-8-21-15/h2-8,12,19H,1H3
Standard InChI Key: YOIQSGQANBYHBW-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 (749 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 (749 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 (749 Activities)
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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Hsf1 Heat shock factor protein 1 (5445 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 300.34 | Molecular Weight (Monoisotopic): 300.0569 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.95 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):