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ID: ALA3193530
Max Phase: Preclinical
Molecular Formula: C13H14N2O6S2
Molecular Weight: 260.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O
Standard InChI: InChI=1S/C13H12N2O2S.H2O4S/c1-9-2-7-12(18-9)8-14-15-11-5-3-10(4-6-11)13(16)17;1-5(2,3)4/h2-8,15H,1H3,(H,16,17);(H2,1,2,3,4)/b14-8+;
Standard InChI Key: LTWPRCKKDGFOBF-XHIXCECLSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 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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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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MITF Tchem Microphthalmia-associated transcription factor (3197 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HEK293 (82097 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
luc Luciferase (1637 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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LAP M17 leucyl aminopeptidase (931 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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fadD28 Acyl-CoA synthase (418 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: 260.32 | Molecular Weight (Monoisotopic): 260.0619 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.69 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 3.77 | CX LogP: 3.68 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):