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ID: ALA472813
Max Phase: Preclinical
Molecular Formula: C23H29NO3
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
Standard InChI: InChI=1S/C23H29NO3/c1-5-24(6-2)15-17-9-7-8-16(10-17)11-19-12-18-13-21(26-3)22(27-4)14-20(18)23(19)25/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3
Standard InChI Key: MDZMZBMFJIRMKC-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 232 Activities
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Butyrylcholinesterase 745 Activities
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Acetylcholinesterase 2577 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: 367.49 | Molecular Weight (Monoisotopic): 367.2147 | AlogP: 4.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.77 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 4.30 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.03 |
References
| 1. Sheng R, Xu Y, Hu C, Zhang J, Lin X, Li J, Yang B, He Q, Hu Y.. (2009) Design, synthesis and AChE inhibitory activity of indanone and aurone derivatives., 44 (1): [PMID:18436348] [10.1016/j.ejmech.2008.03.003] |
| 2. Chitranshi N, Gupta S, Tripathi PK, Seth PK. (2013) New molecular scaffolds for the design of Alzheimers acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening, 22 (5): [10.1007/s00044-012-0227-3] |
Source
Source(1):