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ID: ALA1498750
Max Phase: Preclinical
Molecular Formula: C18H14O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1
Standard InChI: InChI=1S/C18H14O4/c1-21-13-6-8-16(19)15(11-13)17(20)9-7-14-10-12-4-2-3-5-18(12)22-14/h2-11,19H,1H3/b9-7+
Standard InChI Key: NBKUUVAJLSZOMN-VQHVLOKHSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Luciferin 4-monooxygenase 66902 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: 294.31 | Molecular Weight (Monoisotopic): 294.0892 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: 0.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):