5-(4-Chlorophenyl)-2-({[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl}amino)indan-2-carboxylic acid

ID: ALA3716826

PubChem CID: 59335706

Max Phase: Preclinical

Molecular Formula: C33H28ClNO4

Molecular Weight: 538.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(OC2Cc3ccccc3C2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1

Standard InChI:  InChI=1S/C33H28ClNO4/c34-28-11-9-22(10-12-28)25-7-8-26-19-33(32(37)38,20-27(26)16-25)35-31(36)15-21-5-13-29(14-6-21)39-30-17-23-3-1-2-4-24(23)18-30/h1-14,16,30H,15,17-20H2,(H,35,36)(H,37,38)

Standard InChI Key:  IZBSGCMWLHCMTH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3716826

   5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)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: 538.04

Molecular Weight (Monoisotopic): 537.1707

AlogP: 5.83

#Rotatable Bonds: 7

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: 7.05

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.39

References

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

Source

Source(1):

• Patent Bioactivity Data