O-(4-Fluorobenzyl)-N-{[5-(4-propoxyphenyl)-1-benzothiophene-2-yl]carbonyl}tyrosine

ID: ALA3717433

PubChem CID: 59335843

Max Phase: Preclinical

Molecular Formula: C34H30FNO5S

Molecular Weight: 583.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(-c2ccc3sc(C(=O)NC(Cc4ccc(OCc5ccc(F)cc5)cc4)C(=O)O)cc3c2)cc1

Standard InChI:  InChI=1S/C34H30FNO5S/c1-2-17-40-28-14-7-24(8-15-28)25-9-16-31-26(19-25)20-32(42-31)33(37)36-30(34(38)39)18-22-5-12-29(13-6-22)41-21-23-3-10-27(35)11-4-23/h3-16,19-20,30H,2,17-18,21H2,1H3,(H,36,37)(H,38,39)

Standard InChI Key:  NIBWYSBCXFMCPD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3717433

   3-[4-[(4-Fluorophenyl)methoxy]phenyl]-2-[[5-(4-propoxyphenyl)-1-benzothiophene-2-carbonyl]amino]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: 583.68

Molecular Weight (Monoisotopic): 583.1829

AlogP: 7.50

#Rotatable Bonds: 12

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa: ┄

CX LogP: 7.84

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.93

References

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

Source

Source(1):

• Patent Bioactivity Data