US9255090, 363

ID: ALA3986141

PubChem CID: 89649155

Max Phase: Preclinical

Molecular Formula: C29H29F2NO4

Molecular Weight: 493.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC(C)(C)c1ccc(F)cc1)CC2

Standard InChI:  InChI=1S/C29H29F2NO4/c1-29(2,19-5-7-20(30)8-6-19)16-27(33)32-13-12-22-24(17-32)21(9-10-25(22)31)23-14-18(15-28(34)35)4-11-26(23)36-3/h4-11,14H,12-13,15-17H2,1-3H3,(H,34,35)

Standard InChI Key:  SNTBGSOTBSRGOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986141

   (3-{5-Fluoro-2-[3-(4-fluoro-phenyl)-3-methyl-butyryl]-1,2,3,4-tetrahydro-isoquinolin-8-yl}-4-methoxy-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: 493.55

Molecular Weight (Monoisotopic): 493.2065

AlogP: 5.52

#Rotatable Bonds: 7

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: 5.46

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -0.78

References

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

Source

Source(1):

• BindingDB Database