O-Benzyl-N-({8-[(4-chlorobenzyl)oxy]imidazo[1,2-a]pyridin-2-yl}carbonyl)tyrosine

ID: ALA3717462

PubChem CID: 59335707

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O5

Molecular Weight: 556.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1

Standard InChI:  InChI=1S/C31H26ClN3O5/c32-24-12-8-23(9-13-24)20-40-28-7-4-16-35-18-27(33-29(28)35)30(36)34-26(31(37)38)17-21-10-14-25(15-11-21)39-19-22-5-2-1-3-6-22/h1-16,18,26H,17,19-20H2,(H,34,36)(H,37,38)

Standard InChI Key:  UXIGRFNDZSFJRK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.7008   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3206    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5072   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5824   -6.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2632   -9.4708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
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 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 15 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3717462

   2-[[8-[(4-Chlorophenyl)methoxy]imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic 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: 556.02

Molecular Weight (Monoisotopic): 555.1561

AlogP: 5.57

#Rotatable Bonds: 11

Polar Surface Area: 102.16

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa: 2.26

CX LogP: 5.35

CX LogD: 2.22

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.97

References

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

Source

Source(1):

• Patent Bioactivity Data