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ID: ALA1598249
Max Phase: Preclinical
Molecular Formula: C19H16N4O2S
Molecular Weight: 364.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
Standard InChI: InChI=1S/C19H16N4O2S/c1-12-17(18(24)21-14-7-9-20-10-8-14)26-19-22-16(11-23(12)19)13-3-5-15(25-2)6-4-13/h3-11H,1-2H3,(H,20,21,24)
Standard InChI Key: BGCCAUJOMXNARX-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 364.43 | Molecular Weight (Monoisotopic): 364.0994 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 5.59 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):