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ID: ALA1454397
Max Phase: Preclinical
Molecular Formula: C16H14N2O2S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C
Standard InChI: InChI=1S/C16H14N2O2S/c1-18-13-4-3-12(20-2)9-15(13)21-16(18)10-14(19)11-5-7-17-8-6-11/h3-10H,1-2H3/b16-10-
Standard InChI Key: WDOKLEASYJIRQS-YBEGLDIGSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Breast cancer type 1 susceptibility protein 15908 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Caspase-7 3146 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Cellular tumor antigen p53 48468 Activities
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Caspase-1 6235 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 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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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
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Zinc finger protein mex-5 1676 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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Cytoplasmic zinc-finger protein 1690 Activities
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60S ribosomal protein L19-A 106 Activities
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HSP40, subfamily A, putative 505 Activities
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mRNA interferase MazF 968 Activities
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Plasmodium falciparum 966862 Activities
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Transcription factor SKN7 365 Activities
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Aberrant vpr protein 14595 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: 298.37 | Molecular Weight (Monoisotopic): 298.0776 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):