ID: ALA168468
Max Phase: Preclinical
Molecular Formula: C16H18ClNO2
Molecular Weight: 256.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/c2cc[n+](C)cc2)cc1OC.[Cl-]
Standard InChI: InChI=1S/C16H18NO2.ClH/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;/h4-12H,1-3H3;1H/q+1;/p-1/b5-4+;
Standard InChI Key: JFOORPOWIAVINU-FXRZFVDSSA-M
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 256.32 | Molecular Weight (Monoisotopic): 256.1332 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 22.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.16 | CX LogD: -1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.19 |
| 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(1):
