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ID: ALA1346011
Max Phase: Preclinical
Molecular Formula: C14H11BrO4
Molecular Weight: 323.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1Br)c1ccc(O)cc1O
Standard InChI: InChI=1S/C14H11BrO4/c15-11-3-1-2-4-14(11)19-8-13(18)10-6-5-9(16)7-12(10)17/h1-7,16-17H,8H2
Standard InChI Key: LDDWVJINSMJWQT-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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MAP kinase ERK2 25055 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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High-affinity choline transporter 1462 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Metabotropic glutamate receptor 4 2320 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Metabotropic glutamate receptor 4 663 Activities
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Isocitrate lyase 1 45 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: 323.14 | Molecular Weight (Monoisotopic): 321.9841 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.29 |
References
| 1. PubChem BioAssay data set, |
| 2. Utley T, Haddenham D, Salovich JM, Zamorano R, Vinson PN, Lindsley CW, Hopkins CR, Niswender CM.. (2011) Synthesis and SAR of a novel metabotropic glutamate receptor 4 (mGlu4) antagonist: unexpected 'molecular switch' from a closely related mGlu4 positive allosteric modulator., 21 (23): [PMID:22030026] [10.1016/j.bmcl.2011.09.131] |
| 3. Bhusal RP, Patel K, Kwai BXC, Swartjes A, Bashiri G, Reynisson J, Sperry J, Leung IKH.. (2017) Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors., 8 (11): [PMID:30108733] [10.1039/C7MD00456G] |
Source
Source(2):