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

ID: ALA3597316

Chembl Id: CHEMBL3597316

PubChem CID: 122183458

Max Phase: Preclinical

Molecular Formula: C26H32FNO4

Molecular Weight: 441.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H32FNO4/c27-11-14-31-15-16-32-23-7-5-19(6-8-23)26(30)20-9-12-28(13-10-20)24-17-21-3-1-2-4-22(21)18-25(24)29/h1-8,20,24-25,29H,9-18H2/t24-,25-/m1/s1

Standard InChI Key:  QJPRYTKDTZOHLN-JWQCQUIFSA-N

Alternative Forms

  1. Parent:

    ALA3597316

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Associated Targets(Human)

SLC18A3 Tchem Vesicular acetylcholine transporter (269 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 441.54Molecular Weight (Monoisotopic): 441.2315AlogP: 3.47#Rotatable Bonds: 9
Polar Surface Area: 59.00Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.54CX LogP: 3.50CX LogD: 2.32
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.48Np Likeness Score: -0.35

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