ID: ALA165808
Chembl Id: CHEMBL165808
PubChem CID: 44379600
Max Phase: Preclinical
Molecular Formula: C21H20ClNO
Molecular Weight: 302.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(/C=C/c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
Standard InChI: InChI=1S/C21H20NO.ClH/c1-22-15-13-19(14-16-22)8-7-18-9-11-21(12-10-18)23-17-20-5-3-2-4-6-20;/h2-16H,17H2,1H3;1H/q+1;/p-1/b8-7+;
Standard InChI Key: KMQDUVGHYCAXAH-USRGLUTNSA-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: 302.40 | Molecular Weight (Monoisotopic): 302.1539 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| 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: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.21 |
| 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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