ID: ALA2203439

Max Phase: Preclinical

Molecular Formula: C17H16F3N3O2S

Molecular Weight: 383.40

Molecule Type: Small molecule

Representations

Synonyms (1): [11C]-N-Methyl Lansoprazole
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2n1[11CH3]

Standard InChI:  InChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3/i2-1

Standard InChI Key:  OSFITLUTZVXDRB-JVVVGQRLSA-N

Molecule Features

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

Properties

Molecular Weight: 383.40

Molecular Weight (Monoisotopic): 383.0915

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 63.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.16

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.05

References

1. Shao X, Carpenter GM, Desmond TJ, Sherman P, Quesada CA, Fawaz M, Brooks AF, Kilbourn MR, Albin RL, Frey KA, Scott PJ..  (2012)  Evaluation of [(11)C]N-Methyl Lansoprazole as a Radiopharmaceutical for PET Imaging of Tau Neurofibrillary Tangles.,  3  (11): [PMID:24900410] [10.1021/ml300216t]

Source

Source(1):

• Scientific Literature