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ID: ALA1347985
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O3S
Molecular Weight: 455.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
Standard InChI: InChI=1S/C23H22ClN3O3S/c1-14-4-6-16(9-19(14)24)26-12-27-22(28)10-17(18(11-25)23(27)31-13-26)15-5-7-20(29-2)21(8-15)30-3/h4-9,17H,10,12-13H2,1-3H3
Standard InChI Key: PCNJDSLBOCZXGV-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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Caspase-7 3146 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Caspase-1 6235 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Geminin 128009 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Anthrax lethal factor 7585 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Putative uncharacterized protein 6616 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: 455.97 | Molecular Weight (Monoisotopic): 455.1070 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):