US9255090, 174

ID: ALA3985005

PubChem CID: 89649012

Max Phase: Preclinical

Molecular Formula: C27H26FNO5

Molecular Weight: 463.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCOc1ccc(F)cc1-c1cccc2c1CN(C(=O)OCc1ccccc1)CC2

Standard InChI:  InChI=1S/C27H26FNO5/c28-21-11-12-25(33-15-5-10-26(30)31)23(16-21)22-9-4-8-20-13-14-29(17-24(20)22)27(32)34-18-19-6-2-1-3-7-19/h1-4,6-9,11-12,16H,5,10,13-15,17-18H2,(H,30,31)

Standard InChI Key:  FZVXCDVZDYPTHX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5142    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0080   -7.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -8.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 24 19  2  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985005

   4-[4-fluoro-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]butanoic acid

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: 463.51

Molecular Weight (Monoisotopic): 463.1795

AlogP: 5.43

#Rotatable Bonds: 8

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 5.16

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.61

References

1.  (2016)  Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators, 

Source

Source(1):

• BindingDB Database