1-(2-{4-[3-(4-Fluoro-phenyl)-7-methoxy-2H-chromen-4-yl]-phenoxy}-ethyl)-piperidine

ID: ALA26867

PubChem CID: 14521103

Max Phase: Preclinical

Molecular Formula: C29H30FNO3

Molecular Weight: 459.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C29H30FNO3/c1-32-25-13-14-26-28(19-25)34-20-27(21-5-9-23(30)10-6-21)29(26)22-7-11-24(12-8-22)33-18-17-31-15-3-2-4-16-31/h5-14,19H,2-4,15-18,20H2,1H3

Standard InChI Key:  NWQQABYDLWMYKC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA26867

   1-[2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethyl]piperidine

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: 459.56

Molecular Weight (Monoisotopic): 459.2210

AlogP: 6.05

#Rotatable Bonds: 7

Polar Surface Area: 30.93

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 5.82

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.47

References

1. Teo CC, Kon OL, Sim KY, Ng SC..  (1992)  Synthesis of 2-(p-chlorobenzyl)-3-aryl-6-methoxybenzofurans as selective ligands for antiestrogen-binding sites. Effects on cell proliferation and cholesterol synthesis.,  35  (8): [PMID:1573630] [10.1021/jm00086a002]

Source

Source(1):

• Scientific Literature