ID: ALA354158
Chembl Id: CHEMBL354158
PubChem CID: 44379928
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O
Molecular Weight: 303.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cc(/C=C/c2cccc3ccccc23)cc[n+]1C.[Cl-]
Standard InChI: InChI=1S/C20H18N2O.ClH/c1-15(23)21-20-14-16(12-13-22(20)2)10-11-18-8-5-7-17-6-3-4-9-19(17)18;/h3-14H,1-2H3;1H/b11-10+;
Standard InChI Key: XHSSMEJIGYBRLU-ASTDGNLGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 303.38 | Molecular Weight (Monoisotopic): 303.1492 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.98 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.24 | CX Basic pKa: ┄ | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.25 |
| 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):
