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ID: ALA2177720
Max Phase: Preclinical
Molecular Formula: C16H20N2O4
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C)C(=O)Oc1cccc2[nH]cc(CCC(=O)OC)c12
Standard InChI: InChI=1S/C16H20N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3/h5-7,10,17H,4,8-9H2,1-3H3
Standard InChI Key: VYEDEGWIJABQRY-UHFFFAOYSA-N
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 1035 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: 304.35 | Molecular Weight (Monoisotopic): 304.1423 | AlogP: 2.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.24 |
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):