ID: ALA168580
Max Phase: Preclinical
Molecular Formula: C18H22ClN
Molecular Weight: 251.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(/C=C/c2cccc3ccccc23)CC1.Cl
Standard InChI: InChI=1S/C18H21N.ClH/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17;/h2-10,15H,11-14H2,1H3;1H/b10-9+;
Standard InChI Key: GWJYNGSCHXLVLM-RRABGKBLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 251.37 | Molecular Weight (Monoisotopic): 251.1674 | AlogP: 4.19 | #Rotatable Bonds: 2 |
| 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: 9.48 | CX LogP: 4.06 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.17 |
| 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] |
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