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ID: ALA1897695
Max Phase: Preclinical
Molecular Formula: C16H22O5
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(=O)c1c(OC)oc(C=O)cc1=O
Standard InChI: InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3
Standard InChI Key: YTVPBUCDNKECDB-UHFFFAOYSA-N
Associated Targets(Human)
POLH Tchem DNA polymerase eta (21678 Activities)
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 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
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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: 294.35 | Molecular Weight (Monoisotopic): 294.1467 | AlogP: 3.39 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: 0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):