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ID: ALA1447403
Max Phase: Preclinical
Molecular Formula: C16H12N2O4S2
Molecular Weight: 360.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-c2cccc(/C=C3\SC(=O)NC3=O)c2)cc1
Standard InChI: InChI=1S/C16H12N2O4S2/c17-24(21,22)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-14-15(19)18-16(20)23-14/h1-9H,(H2,17,21,22)(H,18,19,20)/b14-9-
Standard InChI Key: YSNNNZKTTMCRLF-ZROIWOOFSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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POLB Tchem DNA polymerase beta (23632 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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VDR Tclin Vitamin D receptor (26531 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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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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: 360.42 | Molecular Weight (Monoisotopic): 360.0238 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.33 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):