2-(([4-(Benzyloxy)phenyl]acetyl}amino)-5-(4-chlorophenyl)indan-2-carboxylic acid

ID: ALA3719048

PubChem CID: 59335728

Max Phase: Preclinical

Molecular Formula: C31H26ClNO4

Molecular Weight: 512.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(OCc2ccccc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1

Standard InChI:  InChI=1S/C31H26ClNO4/c32-27-12-10-23(11-13-27)24-8-9-25-18-31(30(35)36,19-26(25)17-24)33-29(34)16-21-6-14-28(15-7-21)37-20-22-4-2-1-3-5-22/h1-15,17H,16,18-20H2,(H,33,34)(H,35,36)

Standard InChI Key:  JRPNXMGTTZYZLJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    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
    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
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7422    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
    3.3026    1.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    3.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.0279   10.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
 13 16  1  0
  8 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3719048

   2-(2-(4-(benzyloxy)phenyl)acetamido)-5-(4-chlorophenyl)-2,3-dihydro-1H-indene-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: 512.01

Molecular Weight (Monoisotopic): 511.1550

AlogP: 5.87

#Rotatable Bonds: 8

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data