2-(([4-(1,3-Benzothiazol-2-yloxy)phenyl]acetyl}amino)-5-(4-chlorophenyl)indan-2-carboxylic acid

ID: ALA3714979

PubChem CID: 59335898

Max Phase: Preclinical

Molecular Formula: C31H23ClN2O4S

Molecular Weight: 555.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1

Standard InChI:  InChI=1S/C31H23ClN2O4S/c32-24-11-9-20(10-12-24)21-7-8-22-17-31(29(36)37,18-23(22)16-21)34-28(35)15-19-5-13-25(14-6-19)38-30-33-26-3-1-2-4-27(26)39-30/h1-14,16H,15,17-18H2,(H,34,35)(H,36,37)

Standard InChI Key:  GIAKLBQGJQRBJJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3714979

   2-[[2-[4-(1,3-Benzothiazol-2-yloxy)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: 555.06

Molecular Weight (Monoisotopic): 554.1067

AlogP: 6.69

#Rotatable Bonds: 7

Polar Surface Area: 88.52

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 7.42

CX LogD: 4.10

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Patent Bioactivity Data