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ID: ALA1309068
Max Phase: Preclinical
Molecular Formula: C18H14O5S
Molecular Weight: 342.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O
Standard InChI: InChI=1S/C18H14O5S/c1-24(20,21)23-14-10-11-15-17(12-14)22-16(18(15)19)9-5-8-13-6-3-2-4-7-13/h2-12H,1H3/b8-5+,16-9-
Standard InChI Key: LLKOIOPUDUDOFR-FJGPGAONSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Insulin-degrading enzyme 806 Activities
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MAP kinase ERK2 25055 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 342.37 | Molecular Weight (Monoisotopic): 342.0562 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.67 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):