5-(4-Chlorophenyl)-2-{[(4-phenoxyphenyl)acetyl]amino)indan-2-carboxylic acid

ID: ALA3714772

PubChem CID: 59335757

Max Phase: Preclinical

Molecular Formula: C30H24ClNO4

Molecular Weight: 497.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Oc2ccccc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1

Standard InChI:  InChI=1S/C30H24ClNO4/c31-25-12-10-21(11-13-25)22-8-9-23-18-30(29(34)35,19-24(23)17-22)32-28(33)16-20-6-14-27(15-7-20)36-26-4-2-1-3-5-26/h1-15,17H,16,18-19H2,(H,32,33)(H,34,35)

Standard InChI Key:  XUEPTCFLWHKSOL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3714772

   5-(4-Chlorophenyl)-2-[[2-(4-phenoxyphenyl)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: 497.98

Molecular Weight (Monoisotopic): 497.1394

AlogP: 6.08

#Rotatable Bonds: 7

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.67

CX Basic pKa: ┄

CX LogP: 6.60

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data