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ID: ALA1528702
Max Phase: Preclinical
Molecular Formula: C17H25NO4
Molecular Weight: 307.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(=O)NC2CCCCCC2)cc1OC
Standard InChI: InChI=1S/C17H25NO4/c1-20-14-11-16(22-3)15(21-2)10-13(14)17(19)18-12-8-6-4-5-7-9-12/h10-12H,4-9H2,1-3H3,(H,18,19)
Standard InChI Key: OBDMISDFLMVPNH-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 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: 307.39 | Molecular Weight (Monoisotopic): 307.1784 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):