2-[({4-[(3-Aminobenzyl)oxy]phenyl}acetyl)amino]-5-(4-chlorophenyl)indan-2-carboxylic acid

ID: ALA3718198

PubChem CID: 59335799

Max Phase: Preclinical

Molecular Formula: C31H27ClN2O4

Molecular Weight: 527.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(COc2ccc(CC(=O)NC3(C(=O)O)Cc4ccc(-c5ccc(Cl)cc5)cc4C3)cc2)c1

Standard InChI:  InChI=1S/C31H27ClN2O4/c32-26-10-8-22(9-11-26)23-6-7-24-17-31(30(36)37,18-25(24)16-23)34-29(35)15-20-4-12-28(13-5-20)38-19-21-2-1-3-27(33)14-21/h1-14,16H,15,17-19,33H2,(H,34,35)(H,36,37)

Standard InChI Key:  DETFYOMDQNLVQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3434    2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    5.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    6.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    6.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    9.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    9.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5278   10.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   11.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   12.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   12.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   11.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -3.5870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   14.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9  5  1  0
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 15 10  1  0
  2 10  1  0
  8 16  1  0
  8 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
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 29 30  1  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 31  1  0
 13 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3718198

   2-[[2-[4-[(3-Aminophenyl)methoxy]phenyl]acetyl]amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylic 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: 527.02

Molecular Weight (Monoisotopic): 526.1659

AlogP: 5.45

#Rotatable Bonds: 8

Polar Surface Area: 101.65

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.54

CX Basic pKa: 4.23

CX LogP: 5.05

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.67

References

1.  (2010)  Regulating agent of GPR34 receptor function, 

Source

Source(1):

• Patent Bioactivity Data