ID: ALA1231492
Chembl Id: CHEMBL1231492
Cas Number: 16652-03-2
PubChem CID: 17208
Max Phase: Preclinical
Molecular Formula: C13H22N+
Molecular Weight: 192.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+](CC)(CC)Cc1ccccc1
Standard InChI: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
Standard InChI Key: VBQDSLGFSUGBBE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 192.33 | Molecular Weight (Monoisotopic): 192.1747 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -1.18 | CX LogD: -1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.16 |
| 1. Jensen O, Brockmöller J, Dücker C.. (2021) Identification of Novel High-Affinity Substrates of OCT1 Using Machine Learning-Guided Virtual Screening and Experimental Validation., 64 (5.0): [PMID:33606526] [10.1021/acs.jmedchem.0c02047] |
| 2. 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] |
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