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ID: ALA1733383
Max Phase: Preclinical
Molecular Formula: C20H17BrO5
Molecular Weight: 417.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
Standard InChI: InChI=1S/C20H17BrO5/c1-11-14-7-8-17(25-10-13-5-3-4-6-16(13)21)12(2)19(14)26-20(24)15(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
Standard InChI Key: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Chloride anion exchanger 100 Activities
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Molecule Features
| Natural Product: Yes | 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: 417.26 | Molecular Weight (Monoisotopic): 416.0259 | AlogP: 4.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
| 2. Lee S, Cil O, Haggie PM, Verkman AS.. (2019) 4,8-Dimethylcoumarin Inhibitors of Intestinal Anion Exchanger slc26a3 (Downregulated in Adenoma) for Anti-Absorptive Therapy of Constipation., 62 (17): [PMID:31389695] [10.1021/acs.jmedchem.9b01192] |
Source
Source(2):