| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4174503
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/CCn2ccc3ccccc32)c(O)c1
Standard InChI: InChI=1S/C17H16N2O2/c20-15-6-5-14(17(21)11-15)12-18-8-10-19-9-7-13-3-1-2-4-16(13)19/h1-7,9,11-12,20-21H,8,10H2/b18-12+
Standard InChI Key: HXDQMGCDIOQLMB-LDADJPATSA-N
Associated Targets(Human)
BACE1 Tchem Beta-secretase 1 (15641 Activities)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
Tetrahymena thermophila (42 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 |
|---|
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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 6.12 | CX LogP: 3.44 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.56 |
References
| 1. Martínez A, Zahran M, Gomez M, Cooper C, Guevara J, Ekengard E, Nordlander E, Alcendor R, Hambleton S.. (2018) Novel multi-target compounds in the quest for new chemotherapies against Alzheimer's disease: An experimental and theoretical study., 26 (17): [PMID:30181028] [10.1016/j.bmc.2018.08.019] |
Source
Source(1):