| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1625192
Max Phase: Preclinical
Molecular Formula: C18H16N+
Molecular Weight: 246.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C[n+]2cccc(-c3ccccc3)c2)cc1
Standard InChI: InChI=1S/C18H16N/c1-3-8-16(9-4-1)14-19-13-7-12-18(15-19)17-10-5-2-6-11-17/h1-13,15H,14H2/q+1
Standard InChI Key: VRBJMGMJPXCJSU-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 1 646 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 246.33 | Molecular Weight (Monoisotopic): 246.1277 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| 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: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -0.30 |
References
| 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] |
Source
Source(1):