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

ID: ALA422757

PubChem CID: 14521104

Max Phase: Preclinical

Molecular Formula: C28H28FNO4

Molecular Weight: 461.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C28H28FNO4/c1-31-24-10-11-25-27(18-24)34-19-26(20-2-6-22(29)7-3-20)28(25)21-4-8-23(9-5-21)33-17-14-30-12-15-32-16-13-30/h2-11,18H,12-17,19H2,1H3

Standard InChI Key:  ZSPUPKVIYXURMI-UHFFFAOYSA-N

Molfile:  

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    1.6250   -3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA422757

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

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: 461.53

Molecular Weight (Monoisotopic): 461.2002

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 4.75

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.62

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