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ID: ALA391877
Max Phase: Preclinical
Molecular Formula: C18H13N3O4S2
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
Standard InChI: InChI=1S/C18H13N3O4S2/c1-25-11-6-4-10(5-7-11)14-13(15(22)12-3-2-8-26-12)16(23)17(24)21(14)18-20-19-9-27-18/h2-9,14,23H,1H3
Standard InChI Key: OCUOPGYEWAAIOL-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Keap1/Nrf2 1722 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Zinc finger protein mex-5 1676 Activities
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Inositol monophosphatase 1 16203 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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UDP-galactopyranose mutase 153 Activities
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Plasmodium falciparum 966862 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: 399.45 | Molecular Weight (Monoisotopic): 399.0347 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.73 |
References
| 1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K.. (2007) Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening., 15 (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016] |
| 2. PubChem BioAssay data set, |
Source
Source(2):