O-Benzyl-N-{[5-(4-chlorophenyl)-3-methyl-1-benzofuran-2-yl]carbonyl}tyrosine

ID: ALA3715389

PubChem CID: 59335846

Max Phase: Preclinical

Molecular Formula: C32H26ClNO5

Molecular Weight: 540.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)oc2ccc(-c3ccc(Cl)cc3)cc12

Standard InChI:  InChI=1S/C32H26ClNO5/c1-20-27-18-24(23-9-12-25(33)13-10-23)11-16-29(27)39-30(20)31(35)34-28(32(36)37)17-21-7-14-26(15-8-21)38-19-22-5-3-2-4-6-22/h2-16,18,28H,17,19H2,1H3,(H,34,35)(H,36,37)

Standard InChI Key:  XZYSPOJFVRCWCF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2590   -3.5870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5559    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8199    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5855    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  2 10  1  0
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 31 32  1  0
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  7 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3715389

   2-[[5-(4-Chlorophenyl)-3-methyl-1-benzofuran-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: 540.02

Molecular Weight (Monoisotopic): 539.1500

AlogP: 7.07

#Rotatable Bonds: 9

Polar Surface Area: 88.77

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 7.16

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data