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ID: ALA1481944
Max Phase: Preclinical
Molecular Formula: C16H11BrO4
Molecular Weight: 347.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br
Standard InChI: InChI=1S/C16H11BrO4/c1-9-16(21-13-5-3-2-4-12(13)17)15(19)11-7-6-10(18)8-14(11)20-9/h2-8,18H,1H3
Standard InChI Key: CQGFBFQVJSEHDB-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Cellular tumor antigen p53 48468 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Sphingomyelin phosphodiesterase 13561 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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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Giardia 1682 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Properties
| Molecular Weight: 347.16 | Molecular Weight (Monoisotopic): 345.9841 | AlogP: 4.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.32 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: 0.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):