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ID: ALA1551717
Max Phase: Preclinical
Molecular Formula: C22H17NO7S
Molecular Weight: 439.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12
Standard InChI: InChI=1S/C22H17NO7S/c1-12-19(22(26)29-2)17-11-18(15-5-3-4-6-16(15)20(17)30-12)23-31(27,28)14-9-7-13(8-10-14)21(24)25/h3-11,23H,1-2H3,(H,24,25)
Standard InChI Key: GBDSDSSPYNQXEN-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 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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Vitamin D receptor 26531 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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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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HT-29 80576 Activities
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DU-145 51482 Activities
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Kinesin-like protein 1 1720 Activities
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Kinesin heavy chain isoform 5A 48 Activities
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Kinesin heavy chain isoform 5C 11 Activities
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HeLa 62764 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Caspase-6 1213 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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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: 439.45 | Molecular Weight (Monoisotopic): 439.0726 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.91 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: -0.06 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
| 2. Nagarajan S, Skoufias DA, Kozielski F, Pae AN.. (2012) Receptor-ligand interaction-based virtual screening for novel Eg5/kinesin spindle protein inhibitors., 55 (6): [PMID:22309208] [10.1021/jm201290v] |
Source
Source(2):