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ID: ALA4765163
Max Phase: Preclinical
Molecular Formula: C22H23N5
Molecular Weight: 357.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1cc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)cn1
Standard InChI: InChI=1S/C22H23N5/c1-2-27-16-17(13-25-27)12-23-14-21-15-24-26-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,13,15-16,23H,2,12,14H2,1H3,(H,24,26)
Standard InChI Key: QFDAPLRSMFECOI-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
HEL 299 144 Activities
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SH-SY5Y 11521 Activities
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Microtubule-associated protein tau 95507 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 357.46 | Molecular Weight (Monoisotopic): 357.1953 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.83 | CX LogP: 4.03 | CX LogD: 3.46 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.85 |
References
| 1. Gabr M,Murugan NA. (2020) Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligands., 30 (17.0): [PMID:32738978] [10.1016/j.bmcl.2020.127370] |
Source
Source(1):