N-{[6-(4-Chlorophenyl)-3-methyl-1-benzofuran-2-yl]carbonyl}-O-(3-thienylmethyl)-L-tyrosine

ID: ALA3718027

PubChem CID: 68667491

Max Phase: Preclinical

Molecular Formula: C30H24ClNO5S

Molecular Weight: 546.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N[C@@H](Cc2ccc(OCc3ccsc3)cc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12

Standard InChI:  InChI=1S/C30H24ClNO5S/c1-18-25-11-6-22(21-4-7-23(31)8-5-21)15-27(25)37-28(18)29(33)32-26(30(34)35)14-19-2-9-24(10-3-19)36-16-20-12-13-38-17-20/h2-13,15,17,26H,14,16H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1

Standard InChI Key:  UHFXHAMVFWEJNB-SANMLTNESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3718027

   (2S)-2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-[4-(thiophen-3-ylmethoxy)phenyl]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: 546.04

Molecular Weight (Monoisotopic): 545.1064

AlogP: 7.13

#Rotatable Bonds: 9

Polar Surface Area: 88.77

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.03

References

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

Source

Source(1):

• Patent Bioactivity Data