4-(2-Hydroxyethyl)-4-(4-iodobenzyl)morpholin-4-ium Bromide

ID: ALA5284454

Max Phase: Preclinical

Molecular Formula: C13H19BrINO2

Molecular Weight: 348.20

Associated Items:

This compound is not in our inventory system

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)

BJ (6930 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 348.20Molecular Weight (Monoisotopic): 348.0455AlogP: 1.63#Rotatable Bonds: 4
Polar 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: -2.23
Aromatic 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]

Source