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ID: ALA1494927
Max Phase: Preclinical
Molecular Formula: C16H12O5S
Molecular Weight: 316.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12
Standard InChI: InChI=1S/C16H12O5S/c1-10-13(17)8-7-11-9-14(16(18)21-15(10)11)22(19,20)12-5-3-2-4-6-12/h2-9,17H,1H3
Standard InChI Key: LGPZYJHDMLYRMZ-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 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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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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ERAP2 Tchem Endoplasmic reticulum aminopeptidase 2 (387 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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ERAP1 Tchem Endoplasmic reticulum aminopeptidase 1 (581 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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FTL Ferritin light chain (43324 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 316.33 | Molecular Weight (Monoisotopic): 316.0405 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):