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

ID: ALA3716457

PubChem CID: 59335754

Max Phase: Preclinical

Molecular Formula: C31H27ClN2O4

Molecular Weight: 527.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccccc1COc1ccc(CC(=O)NC2(C(=O)O)Cc3ccc(-c4ccc(Cl)cc4)cc3C2)cc1

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

Standard InChI Key:  PVHNREZPJQCDEL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3716457

   2-[[2-[4-[(2-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: 3.88

CX Basic pKa: 3.24

CX LogP: 5.26

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.60

References

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

Source

Source(1):

• Patent Bioactivity Data