O-Benzyl-N-({6-[(E)-2-(4-methylphenyl)ethenyl]imidazo[1,2-a]pyridin-2-yl}carbonyl)tyrosine

ID: ALA3716653

PubChem CID: 59335797

Max Phase: Preclinical

Molecular Formula: C33H29N3O4

Molecular Weight: 531.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/c2ccc3nc(C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)C(=O)O)cn3c2)cc1

Standard InChI:  InChI=1S/C33H29N3O4/c1-23-7-9-24(10-8-23)11-12-26-15-18-31-34-30(21-36(31)20-26)32(37)35-29(33(38)39)19-25-13-16-28(17-14-25)40-22-27-5-3-2-4-6-27/h2-18,20-21,29H,19,22H2,1H3,(H,35,37)(H,38,39)/b12-11+

Standard InChI Key:  UMXNHIJUANIVHH-VAWYXSNFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3716653

   2-[[6-[(E)-2-(4-methylphenyl)ethenyl]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: 531.61

Molecular Weight (Monoisotopic): 531.2158

AlogP: 5.82

#Rotatable Bonds: 10

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: 2.90

CX Basic pKa: 3.80

CX LogP: 5.65

CX LogD: 2.93

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Patent Bioactivity Data