ID: ALA353761
Chembl Id: CHEMBL353761
PubChem CID: 44379760
Max Phase: Preclinical
Molecular Formula: C18H18IN
Molecular Weight: 248.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(CCc2cccc3ccccc23)cc1.[I-]
Standard InChI: InChI=1S/C18H18N.HI/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8,11-14H,9-10H2,1H3;1H/q+1;/p-1
Standard InChI Key: BUVXAXRMQCTVSE-UHFFFAOYSA-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: 248.35 | Molecular Weight (Monoisotopic): 248.1434 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.88 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.34 | CX LogD: 0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.63 | 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] |
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