US9255090, 269

ID: ALA3986637

PubChem CID: 89648841

Max Phase: Preclinical

Molecular Formula: C29H28FNO4

Molecular Weight: 473.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CCCc3ccccc31)CC2

Standard InChI:  InChI=1S/C29H28FNO4/c1-35-27-12-9-18(16-28(32)33)15-24(27)21-10-11-26(30)22-13-14-31(17-25(21)22)29(34)23-8-4-6-19-5-2-3-7-20(19)23/h2-3,5,7,9-12,15,23H,4,6,8,13-14,16-17H2,1H3,(H,32,33)/t23-/m1/s1

Standard InChI Key:  ZNUCLRQSGFKOHU-HSZRJFAPSA-N

Molfile:  

     RDKit          2D

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   -2.3341   -5.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0206  -10.4994    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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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 23 18  2  0
 21 24  1  0
 24 25  2  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986637

   2-[3-[5-fluoro-2-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic 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: 473.54

Molecular Weight (Monoisotopic): 473.2002

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.19

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -0.52

References

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

Source

Source(1):

• BindingDB Database