| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074858
Max Phase: Preclinical
Molecular Formula: C13H14N+
Molecular Weight: 184.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[n+]1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C13H14N/c1-2-14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-11H,2H2,1H3/q+1
Standard InChI Key: TUMQPMKVYZEMTE-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: 184.26 | Molecular Weight (Monoisotopic): 184.1121 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| 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: -1.18 | CX LogD: -1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.14 |
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] |
| 2. 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):