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4-(2-Hydroxyethyl)-4-(4-iodobenzyl)morpholin-4-ium Bromide ID: ALA5284454
Max Phase: Preclinical
Molecular Formula: C13H19BrINO2
Molecular Weight: 348.20
Associated Items:
Names and Identifiers Canonical SMILES: OCC[N+]1(Cc2ccc(I)cc2)CCOCC1.[Br-]
Standard InChI: InChI=1S/C13H19INO2.BrH/c14-13-3-1-12(2-4-13)11-15(5-8-16)6-9-17-10-7-15;/h1-4,16H,5-11H2;1H/q+1;/p-1
Standard InChI Key: NNFOBZBZXJQCMB-UHFFFAOYSA-M
Molfile:
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
-1.1413 0.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 1.1791 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -0.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 -1.8942 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 6 1 0
1 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
8 13 2 0
11 14 1 0
1 15 1 0
15 16 1 0
16 17 1 0
M CHG 2 1 1 18 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 348.20Molecular Weight (Monoisotopic): 348.0455AlogP: 1.63#Rotatable Bonds: 4Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.97CX Basic pKa: ┄CX LogP: -2.23CX LogD: -2.23Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.66Np Likeness Score: -0.46
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 ]