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

ID: ALA3716265

PubChem CID: 59335807

Max Phase: Preclinical

Molecular Formula: C30H24ClN3O4

Molecular Weight: 525.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3)cn2c1

Standard InChI:  InChI=1S/C30H24ClN3O4/c31-24-11-8-22(9-12-24)27-18-34-17-23(10-15-28(34)32-27)29(35)33-26(30(36)37)16-20-6-13-25(14-7-20)38-19-21-4-2-1-3-5-21/h1-15,17-18,26H,16,19H2,(H,33,35)(H,36,37)

Standard InChI Key:  RJKOUWKUQCNQLF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3716265

   2-[[2-(4-Chlorophenyl)imidazo[1,2-a]pyridine-6-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: 525.99

Molecular Weight (Monoisotopic): 525.1455

AlogP: 5.66

#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: 3.41

CX Basic pKa: 5.14

CX LogP: 4.32

CX LogD: 2.46

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.22

References

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

Source

Source(1):

• Patent Bioactivity Data