Diethyl-(2-{4-[3-(4-fluoro-phenyl)-7-methoxy-2H-chromen-4-yl]-phenoxy}-ethyl)-amine

ID: ALA284402

PubChem CID: 14521100

Max Phase: Preclinical

Molecular Formula: C28H30FNO3

Molecular Weight: 447.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc(C2=C(c3ccc(F)cc3)COc3cc(OC)ccc32)cc1

Standard InChI:  InChI=1S/C28H30FNO3/c1-4-30(5-2)16-17-32-23-12-8-21(9-13-23)28-25-15-14-24(31-3)18-27(25)33-19-26(28)20-6-10-22(29)11-7-20/h6-15,18H,4-5,16-17,19H2,1-3H3

Standard InChI Key:  MDQMJLICKBFTIX-UHFFFAOYSA-N

Molfile:  

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    0.0667   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4625    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
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 17 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA284402

   N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine

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: 447.55

Molecular Weight (Monoisotopic): 447.2210

AlogP: 5.91

#Rotatable Bonds: 9

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: 9.31

CX LogP: 5.69

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.48

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