O-Benzyl-N-{[6-(4-chlorophenyl)-5-methylimidazo[1,2-a]pyridin-2-yl]carbonyl}tyrosine

ID: ALA3718155

PubChem CID: 59335715

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O4

Molecular Weight: 540.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(Cl)cc2)ccc2nc(C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)C(=O)O)cn12

Standard InChI:  InChI=1S/C31H26ClN3O4/c1-20-26(23-9-11-24(32)12-10-23)15-16-29-33-28(18-35(20)29)30(36)34-27(31(37)38)17-21-7-13-25(14-8-21)39-19-22-5-3-2-4-6-22/h2-16,18,27H,17,19H2,1H3,(H,34,36)(H,37,38)

Standard InChI Key:  TWJXKJMNJVEDAJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 32 33  1  0
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  3 38  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3718155

   2-[[6-(4-Chlorophenyl)-5-methylimidazo[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: 540.02

Molecular Weight (Monoisotopic): 539.1612

AlogP: 5.97

#Rotatable Bonds: 9

Polar Surface Area: 92.93

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.87

CX Basic pKa: 3.04

CX LogP: 5.35

CX LogD: 2.60

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.94

References

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

Source

Source(1):

• Patent Bioactivity Data