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ID: ALA2177708
Max Phase: Preclinical
Molecular Formula: C16H23ClN2O4
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
Standard InChI: InChI=1S/C16H22N2O4.ClH/c1-4-18(2)16(20)22-12-6-7-13-11(5-8-15(19)21-3)10-17-14(13)9-12;/h6-7,9,11,17H,4-5,8,10H2,1-3H3;1H
Standard InChI Key: WQMIOYNNESWTOQ-UHFFFAOYSA-N
Associated Targets(non-human)
H9c2 3506 Activities
Butyrylcholinesterase 805 Activities
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Acetylcholinesterase 1035 Activities
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RAW264.7 28094 Activities
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Cholinesterase 8742 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: 306.36 | Molecular Weight (Monoisotopic): 306.1580 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.38 | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.11 |
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] |
| 2. Furman S, Nissim-Bardugo E, Zeeli S, Weitman M, Nudelman A, Finkin-Groner E, Moradov D, Shifrin H, Schorer-Apelbaum D, Weinstock M.. (2014) Synthesis and in vitro evaluation of anti-inflammatory activity of ester and amine derivatives of indoline in RAW 264.7 and peritoneal macrophages., 24 (10): [PMID:24731278] [10.1016/j.bmcl.2014.03.081] |
Source
Source(1):