| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174395
Max Phase: Preclinical
Molecular Formula: C19H21NO
Molecular Weight: 279.38
Associated Items:
Representations
Canonical SMILES: CNCC/C=C1\c2ccccc2CC(O)c2ccccc21
Standard InChI: InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11+
Standard InChI Key: VAGXZGJKNUNLHK-LFIBNONCSA-N
Associated Targets(Human)
Solute carrier family 22 member 3 143 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 279.38 | Molecular Weight (Monoisotopic): 279.1623 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.47 | CX LogP: 3.20 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: 0.92 |
References
| 1. Gebauer L, Jensen O, Brockmöller J, Dücker C.. (2022) Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2., 65 (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075] |
Source
Source(1):