(4-(2-Fluoroethoxy)phenyl)(1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl)methanone

ID: ALA3597315

Chembl Id: CHEMBL3597315

PubChem CID: 122183457

Max Phase: Preclinical

Molecular Formula: C24H28FNO3

Molecular Weight: 397.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1

Standard InChI:  InChI=1S/C24H28FNO3/c25-11-14-29-21-7-5-17(6-8-21)24(28)18-9-12-26(13-10-18)22-15-19-3-1-2-4-20(19)16-23(22)27/h1-8,18,22-23,27H,9-16H2/t22-,23-/m1/s1

Standard InChI Key:  IFODPKAUKPXEIQ-DHIUTWEWSA-N

Alternative Forms

1. Parent:

   

   ALA3597315

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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

Calculated Properties

Molecular Weight: 397.49

Molecular Weight (Monoisotopic): 397.2053

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 3.54

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -0.22

References

1. Tu Z, Zhang X, Jin H, Yue X, Padakanti PK, Yu L, Liu H, Flores HP, Kaneshige K, Parsons SM, Perlmutter JS..  (2015)  Synthesis and biological characterization of a promising F-18 PET tracer for vesicular acetylcholine transporter.,  23  (15): [PMID:26138195] [10.1016/j.bmc.2015.05.058]

Source

Source(1):

• Scientific Literature