US9255090, 67

ID: ALA3986474

PubChem CID: 89649359

Max Phase: Preclinical

Molecular Formula: C28H26FN3O4

Molecular Weight: 487.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1ncc3ccccc31)CC2

Standard InChI:  InChI=1S/C28H26FN3O4/c1-36-26-9-6-18(15-28(34)35)14-22(26)20-7-8-24(29)21-10-12-31(17-23(20)21)27(33)11-13-32-25-5-3-2-4-19(25)16-30-32/h2-9,14,16H,10-13,15,17H2,1H3,(H,34,35)

Standard InChI Key:  TZKCFDSLRHGDHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.3088   -8.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -7.6233    0.0000 N   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
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 21 22  1  0
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 23 18  2  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 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 35  1  0
 35 36  2  0
 36 28  1  0
 36 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986474

   2-[3-[5-fluoro-2-(3-indazol-1-ylpropanoyl)-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: 487.53

Molecular Weight (Monoisotopic): 487.1907

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 84.66

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.19

CX Basic pKa: 1.49

CX LogP: 3.81

CX LogD: 0.77

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.15

References

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

Source

Source(1):

• BindingDB Database