ID: ALA2074896
Max Phase: Preclinical
Molecular Formula: C11H12N+
Molecular Weight: 158.22
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 1-ethylquinolonium
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[n+]1cccc2ccccc21
Standard InChI: InChI=1S/C11H12N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3/q+1
Standard InChI Key: CBMDQVNFHVUOIB-UHFFFAOYSA-N
| 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: 158.22 | Molecular Weight (Monoisotopic): 158.0964 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.88 | Molecular Species: NEUTRAL | 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: -1.81 | CX LogD: -1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: -0.34 |
| 1. Bednarczyk D, Ekins S, Wikel JH, Wright SH.. (2003) Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1., 63 (1): [PMID:12606755] [10.1124/mol.63.3.489] |
| 2. Neelakantan H, Wang HY, Vance V, Hommel JD, McHardy SF, Watowich SJ.. (2017) Structure-Activity Relationship for Small Molecule Inhibitors of Nicotinamide N-Methyltransferase., 60 (12): [PMID:28548833] [10.1021/acs.jmedchem.7b00389] |
Source(2):
