O-Benzyl-N-{[7-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-N-methyltyrosine

ID: ALA3719252

PubChem CID: 59335656

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O4

Molecular Weight: 540.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)O

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

Standard InChI Key:  XUGNBLRFDYSRMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3719252

   3-(4-(benzyloxy)phenyl)-2-(7-(4-chlorophenyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamido)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: 6.00

#Rotatable Bonds: 9

Polar Surface Area: 84.14

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa: 2.95

CX LogP: 5.48

CX LogD: 2.63

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.00

References

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

Source

Source(1):

• Patent Bioactivity Data