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ID: ALA4166588
Max Phase: Preclinical
Molecular Formula: C16H20ClN7O2
Molecular Weight: 341.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1ncnc2c1ncn2CCNCC/N=C/c1ccc(O)cc1O
Standard InChI: InChI=1S/C16H19N7O2.ClH/c17-15-14-16(21-9-20-15)23(10-22-14)6-5-18-3-4-19-8-11-1-2-12(24)7-13(11)25;/h1-2,7-10,18,24-25H,3-6H2,(H2,17,20,21);1H/b19-8+;
Standard InChI Key: OAMVBCLGYRGDKB-BTSUEJIHSA-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: 341.38 | Molecular Weight (Monoisotopic): 341.1600 | AlogP: 0.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.47 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 9.34 | CX LogP: -0.34 | CX LogD: -1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.47 |
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):