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ID: ALA1320504
Max Phase: Preclinical
Molecular Formula: C16H14O4
Molecular Weight: 270.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C16H14O4/c1-20-12-7-8-14(17)13(9-12)16(19)10-15(18)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
Standard InChI Key: BLZXDUVTDYZVNJ-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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HT-1080 3966 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 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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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
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Properties
| Molecular Weight: 270.28 | Molecular Weight (Monoisotopic): 270.0892 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -0.01 |
References
| 1. PubChem BioAssay data set, |
| 2. 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):