ID: ALA354866
Chembl Id: CHEMBL354866
PubChem CID: 5923396
Max Phase: Preclinical
Molecular Formula: C19H18ClNO
Molecular Weight: 276.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2ccccc2c1/C=C/c1cc[n+](C)cc1.[Cl-]
Standard InChI: InChI=1S/C19H18NO.ClH/c1-20-13-11-15(12-14-20)7-9-18-17-6-4-3-5-16(17)8-10-19(18)21-2;/h3-14H,1-2H3;1H/q+1;/p-1/b9-7+;
Standard InChI Key: QOHMEVFUOQHVKZ-BXTVWIJMSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.36 | Molecular Weight (Monoisotopic): 276.1383 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 13.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.02 | CX LogD: -0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 0.05 |
| 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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