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ID: ALA1393757
Max Phase: Preclinical
Molecular Formula: C22H23NO6
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
Standard InChI: InChI=1S/C22H23NO6/c1-26-14-3-5-19(27-2)15(11-14)22(25)17-13-29-20-6-4-18(24)16(21(17)20)12-23-7-9-28-10-8-23/h3-6,11,13,24H,7-10,12H2,1-2H3
Standard InChI Key: HEFRYOSFVSUCDR-UHFFFAOYSA-N
Associated Targets(Human)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 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: 397.43 | Molecular Weight (Monoisotopic): 397.1525 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: 6.18 | CX LogP: 2.54 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -0.51 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Wu J, Li Y, Chen K, Jiang H, Xu MH, Liu D.. (2013) Identification of benzofuran-3-yl(phenyl)methanones as novel SIRT1 inhibitors: binding mode, inhibitory mechanism and biological action., 60 [PMID:23318905] [10.1016/j.ejmech.2012.12.026] |
Source
Source(2):