ID: ALA2288325
Max Phase: Preclinical
Molecular Formula: C4H12IN
Molecular Weight: 74.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)C.[I-]
Standard InChI: InChI=1S/C4H12N.HI/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1
Standard InChI Key: RXMRGBVLCSYIBO-UHFFFAOYSA-M
| 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: 74.15 | Molecular Weight (Monoisotopic): 74.0964 | AlogP: 0.32 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.97 | CX LogD: -3.97 |
| Aromatic Rings: 0 | Heavy Atoms: 5 | QED Weighted: 0.36 | Np Likeness Score: 0.31 |
| 1. YAMAMOTO I, YABUTA G, TOMIZAWA M, SAITO T, MIYAMOTO T, KAGABU S. (1995) Molecular Mechanism for Selective Toxicity of Nicotinoids and Neonicotinoids, 20 (1): [10.1584/jpestics.20.33] |
Source(1):
