(1-(8-(2-Fluoroethoxy)-3-hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)piperidin-4-yl)(4-fluorophenyl)methanone

ID: ALA3597320

Chembl Id: CHEMBL3597320

PubChem CID: 122183462

Max Phase: Preclinical

Molecular Formula: C24H27F2NO3

Molecular Weight: 415.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1

Standard InChI:  InChI=1S/C24H27F2NO3/c25-10-13-30-23-3-1-2-18-14-22(28)21(15-20(18)23)27-11-8-17(9-12-27)24(29)16-4-6-19(26)7-5-16/h1-7,17,21-22,28H,8-15H2/t21-,22-/m1/s1

Standard InChI Key:  HPFMDGHQRJOFBK-FGZHOGPDSA-N

Alternative Forms

  1. Parent:

    ALA3597320

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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: 415.48Molecular Weight (Monoisotopic): 415.1959AlogP: 3.60#Rotatable Bonds: 6
Polar Surface Area: 49.77Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.17CX LogP: 3.69CX LogD: 2.85
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.73Np Likeness Score: -0.26

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