5-(4-Chlorophenyl)-2-({[4-(3-thienylmethoxy)phenyl]acetyl}amino)indan-2-carboxylic acid

ID: ALA3718234

PubChem CID: 59335750

Max Phase: Preclinical

Molecular Formula: C29H24ClNO4S

Molecular Weight: 518.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(OCc2ccsc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1

Standard InChI:  InChI=1S/C29H24ClNO4S/c30-25-7-5-21(6-8-25)22-3-4-23-15-29(28(33)34,16-24(23)14-22)31-27(32)13-19-1-9-26(10-2-19)35-17-20-11-12-36-18-20/h1-12,14,18H,13,15-17H2,(H,31,32)(H,33,34)

Standard InChI Key:  YZBHAGQOPQAVNB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3718234

   5-(4-Chlorophenyl)-2-[[2-[4-(thiophen-3-ylmethoxy)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: 518.03

Molecular Weight (Monoisotopic): 517.1115

AlogP: 5.93

#Rotatable Bonds: 8

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 4

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: 6.45

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.06

References

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

Source

Source(1):

• Patent Bioactivity Data