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ID: ALA2177711
Max Phase: Preclinical
Molecular Formula: C19H29ClN2O4
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C)C(=O)Oc1ccc2c(c1)N(C)CC2CCC(=O)OC.Cl
Standard InChI: InChI=1S/C19H28N2O4.ClH/c1-5-6-11-20(2)19(23)25-15-8-9-16-14(7-10-18(22)24-4)13-21(3)17(16)12-15;/h8-9,12,14H,5-7,10-11,13H2,1-4H3;1H
Standard InChI Key: NBJWXULPDMULSY-UHFFFAOYSA-N
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 1035 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 348.44 | Molecular Weight (Monoisotopic): 348.2049 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.49 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.44 |
References
| 1. Yanovsky I, Finkin-Groner E, Zaikin A, Lerman L, Shalom H, Zeeli S, Weill T, Ginsburg I, Nudelman A, Weinstock M.. (2012) Carbamate derivatives of indolines as cholinesterase inhibitors and antioxidants for the treatment of Alzheimer's disease., 55 (23): [PMID:23151013] [10.1021/jm301411g] |
Source
Source(1):