ID: ALA1395412
Max Phase: Preclinical
Molecular Formula: C11H15NO2
Molecular Weight: 193.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC#CCOC(=O)C1=CCCN(C)C1
Standard InChI: InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3
Standard InChI Key: LBFWTPRSXIRKMZ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 193.25 | Molecular Weight (Monoisotopic): 193.1103 | AlogP: 0.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 1.71 | CX LogD: 0.96 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: 0.63 |
| 1. PubChem BioAssay data set, |
| 2. Honda H, Tomizawa M, Casida JE.. (2007) Insect muscarinic acetylcholine receptor: pharmacological and toxicological profiles of antagonists and agonists., 55 (6): [PMID:17319687] [10.1021/jf0631934] |
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