5-(2-Chlorophenyl)-2-[({4-[(4-fluorobenzyl)oxy]phenyl}acetyl)amino]indan-2-carboxylic acid

ID: ALA3715270

PubChem CID: 59335779

Max Phase: Preclinical

Molecular Formula: C31H25ClFNO4

Molecular Weight: 530.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccccc3Cl)cc2C1

Standard InChI:  InChI=1S/C31H25ClFNO4/c32-28-4-2-1-3-27(28)22-9-10-23-17-31(30(36)37,18-24(23)16-22)34-29(35)15-20-7-13-26(14-8-20)38-19-21-5-11-25(33)12-6-21/h1-14,16H,15,17-19H2,(H,34,35)(H,36,37)

Standard InChI Key:  HSWVRFKIKHFHLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3715270

   5-(2-Chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-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: 530.00

Molecular Weight (Monoisotopic): 529.1456

AlogP: 6.01

#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: 3.81

CX Basic pKa: ┄

CX LogP: 6.81

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Patent Bioactivity Data