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ID: ALA1442615
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
Standard InChI: InChI=1S/C16H18O4/c1-4-5-14-11(3)13-7-6-12(19-9-10(2)17)8-15(13)20-16(14)18/h6-8H,4-5,9H2,1-3H3
Standard InChI Key: LSPQIFQBLHSSEU-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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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 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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Nuclear factor erythroid 2-related factor 2 95332 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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DNA polymerase iota 116820 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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Glucagon-like peptide 1 receptor 111429 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):