ID: ALA5269489

Max Phase: Preclinical

Molecular Formula: C21H30INO5S

Molecular Weight: 364.25

Representations

Canonical SMILES:  COc1ccc(CCC[N+](C)(C)CCO)cc1I.Cc1ccc(S(=O)(=O)[O-])cc1

Standard InChI:  InChI=1S/C14H23INO2.C7H8O3S/c1-16(2,9-10-17)8-4-5-12-6-7-14(18-3)13(15)11-12;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,11,17H,4-5,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Standard InChI Key:  LMVJCTQMTVPYOH-UHFFFAOYSA-M

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

Properties

Molecular Weight: 364.25

Molecular Weight (Monoisotopic): 364.0768

AlogP: 2.30

#Rotatable Bonds: 7

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: -1.43

CX LogD: -1.43

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: 0.19

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):

• Scientific Literature