| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268716
Max Phase: Preclinical
Molecular Formula: C20H28INO5S
Molecular Weight: 350.22
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[N+](C)(C)CCO)cc1I.Cc1ccc(S(=O)(=O)[O-])cc1
Standard InChI: InChI=1S/C13H21INO2.C7H8O3S/c1-15(2,8-9-16)7-6-11-4-5-13(17-3)12(14)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,16H,6-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Standard InChI Key: DCMNYZVPEZKTJN-UHFFFAOYSA-M
Associated Targets(Human)
BJ 6930 Activities
MRC5 9203 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 350.22 | Molecular Weight (Monoisotopic): 350.0612 | AlogP: 1.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: -1.88 | CX LogD: -1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 0.31 |
References
| 1. Švec P, Nový Z, Kučka J, Petřík M, Sedláček O, Kuchař M, Lišková B, Medvedíková M, Kolouchová K, Groborz O, Loukotová L, Konefał RŁ, Hajdúch M, Hrubý M.. (2020) Iodinated Choline Transport-Targeted Tracers., 63 (24): [PMID:33271015] [10.1021/acs.jmedchem.0c01710] |
Source
Source(1):