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ID: ALA5179502
Max Phase: Preclinical
Molecular Formula: C28H20F4N6O3
Molecular Weight: 564.50
Associated Items:
Representations
Canonical SMILES: O=C(CNc1ccc(F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
Standard InChI: InChI=1S/C28H20F4N6O3/c29-19-3-7-20(8-4-19)34-16-25(39)36-22-5-1-17(2-6-22)27-37-26(38-41-27)18-13-14-33-24(15-18)35-21-9-11-23(12-10-21)40-28(30,31)32/h1-15,34H,16H2,(H,33,35)(H,36,39)
Standard InChI Key: QVBGPENLPOKABU-UHFFFAOYSA-N
Associated Targets(Human)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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BCHE Cholinesterase (8742 Activities)
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PC-12 (7051 Activities)
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Ikbkb Inhibitor of nuclear factor kappa-B kinase subunit beta (81 Activities)
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Rela Transcription factor p65 (175 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 564.50 | Molecular Weight (Monoisotopic): 564.1533 | AlogP: 6.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 3.44 | CX LogP: 7.19 | CX LogD: 7.19 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.17 | Np Likeness Score: -1.73 |
References
| 1. Liu T, Chen S, Du J, Xing S, Li R, Li Z.. (2022) Design, synthesis, and biological evaluation of novel (4-(1,2,4-oxadiazol-5-yl)phenyl)-2-aminoacetamide derivatives as multifunctional agents for the treatment of Alzheimer's disease., 227 [PMID:34752955] [10.1016/j.ejmech.2021.113973] |
Source
Source(1):