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

ID: ALA280612

PubChem CID: 14521101

Max Phase: Preclinical

Molecular Formula: C28H28FNO3

Molecular Weight: 445.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCCN2CCCC2)cc1

Standard InChI:  InChI=1S/C28H28FNO3/c1-31-24-12-13-25-27(18-24)33-19-26(20-4-8-22(29)9-5-20)28(25)21-6-10-23(11-7-21)32-17-16-30-14-2-3-15-30/h4-13,18H,2-3,14-17,19H2,1H3

Standard InChI Key:  HTMZBEWHWDXEJL-UHFFFAOYSA-N

Molfile:  

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   -0.4625   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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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  6  5  1  0
 22 19  2  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA280612

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

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: 445.53

Molecular Weight (Monoisotopic): 445.2053

AlogP: 5.66

#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: 8.95

CX LogP: 5.38

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

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