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

ID: ALA3715433

PubChem CID: 59335692

Max Phase: Preclinical

Molecular Formula: C31H27ClN4O5S

Molecular Weight: 603.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cn2cc(-c3ccc(Cl)cc3)ccc2n1

Standard InChI:  InChI=1S/C31H27ClN4O5S/c1-42(39,40)35-31(38)27(17-21-7-14-26(15-8-21)41-20-22-5-3-2-4-6-22)34-30(37)28-19-36-18-24(11-16-29(36)33-28)23-9-12-25(32)13-10-23/h2-16,18-19,27H,17,20H2,1H3,(H,34,37)(H,35,38)

Standard InChI Key:  MWESQRARTGLRGI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3715433

   6-(4-chlorophenyl)-N-[1-(methanesulfonamido)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide

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: 603.10

Molecular Weight (Monoisotopic): 602.1391

AlogP: 4.65

#Rotatable Bonds: 10

Polar Surface Area: 118.87

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.97

CX Basic pKa: 3.18

CX LogP: 4.03

CX LogD: 3.48

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.19

References

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

Source

Source(1):

• Patent Bioactivity Data