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ID: ALA1736643
Max Phase: Preclinical
Molecular Formula: C18H18BrNO3S
Molecular Weight: 408.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2Br)S1(=O)=O
Standard InChI: InChI=1S/C18H18BrNO3S/c1-13-18(21)17(11-14-7-3-2-4-8-14)20(24(13,22)23)12-15-9-5-6-10-16(15)19/h2-10,17-18,21H,1,11-12H2/t17-,18+/m0/s1
Standard InChI Key: WLXQRGIUJARDPJ-ZWKOTPCHSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Fibroblast growth factor 22 464 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
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: 408.32 | Molecular Weight (Monoisotopic): 407.0191 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):