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ID: ALA166723
Max Phase: Preclinical
Molecular Formula: C18H24ClN
Molecular Weight: 253.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(CCc2cccc3ccccc23)CC1.Cl
Standard InChI: InChI=1S/C18H23N.ClH/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8,15H,9-14H2,1H3;1H
Standard InChI Key: MLEHGBUBBZFUQK-UHFFFAOYSA-N
Associated Targets(Human)
CHAT Tchem Choline acetylase (63 Activities)
Associated Targets(non-human)
Ache Acetylcholinesterase (2577 Activities)
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Cavia porcellus (23802 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: 253.39 | Molecular Weight (Monoisotopic): 253.1830 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.43 | CX LogP: 4.34 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.43 |
References
| 1. Gray AP, Platz RD, Henderson TR, Chang TC, Takahashi K, Dretchen KL.. (1988) Approaches to protection against nerve agent poisoning. (Naphthylvinyl)pyridine derivatives as potential antidotes., 31 (4): [PMID:3351860] [10.1021/jm00399a022] |
Source
Source(1):