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ID: ALA3287409
Max Phase: Preclinical
Molecular Formula: C18H14O7
Molecular Weight: 342.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2oc3c(c(=O)c2c(O)c1C)-c1ccc(O)cc1OC3O
Standard InChI: InChI=1S/C18H14O7/c1-7-10(23-2)6-12-14(15(7)20)16(21)13-9-4-3-8(19)5-11(9)25-18(22)17(13)24-12/h3-6,18-20,22H,1-2H3
Standard InChI Key: SUWMBRRWYKHHDH-UHFFFAOYSA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
Trypsin 2137 Activities
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Associated Targets(non-human)
Beta-secretase 1 137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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N2a 708 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
| 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: 342.30 | Molecular Weight (Monoisotopic): 342.0740 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 109.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: 2.15 |
References
| 1. Park SH, Yang EJ, Kim SI, Song KS.. (2014) β-Secretase (BACE1)-inhibiting C-methylrotenoids from Abronia nana suspension cultures., 24 (13): [PMID:24835197] [10.1016/j.bmcl.2014.04.060] |
Source
Source(1):