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ID: ALA4166192
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Oc1ccc(/C=N/CCNCCn2cnc3ccccc32)c(O)c1
Standard InChI: InChI=1S/C18H20N4O2.ClH/c23-15-6-5-14(18(24)11-15)12-20-8-7-19-9-10-22-13-21-16-3-1-2-4-17(16)22;/h1-6,11-13,19,23-24H,7-10H2;1H/b20-12+;
Standard InChI Key: RSRNNYMLNZPTRI-BGDWDFROSA-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 |
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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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 2.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.67 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 9.34 | CX LogP: 1.45 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.84 |
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):