US9255090, 234

ID: ALA3985850

PubChem CID: 89648592

Max Phase: Preclinical

Molecular Formula: C29H30FNO4

Molecular Weight: 475.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccc1)CC2

Standard InChI:  InChI=1S/C29H30FNO4/c1-3-35-27-16-20(17-29(33)34)9-10-24(27)22-11-12-26(30)23-13-14-31(18-25(22)23)28(32)15-19(2)21-7-5-4-6-8-21/h4-12,16,19H,3,13-15,17-18H2,1-2H3,(H,33,34)/t19-/m1/s1

Standard InChI Key:  WWKIJNCDUVPBAY-LJQANCHMSA-N

Molfile:  

     RDKit          2D

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 24 19  2  0
 22 25  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985850

   2-[3-ethoxy-4-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]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: 475.56

Molecular Weight (Monoisotopic): 475.2159

AlogP: 5.60

#Rotatable Bonds: 8

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: 4.02

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.73

References

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

Source

Source(1):

• BindingDB Database