(S)-2-(6-(2-(2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)ethyl)-2,3-dihydrobenzofuran-3-yl)acetic acid

ID: ALA4868224

Chembl Id: CHEMBL4868224

PubChem CID: 146948845

Max Phase: Preclinical

Molecular Formula: C30H34O6S

Molecular Weight: 522.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1

Standard InChI:  InChI=1S/C30H34O6S/c1-20-14-26(35-12-5-13-37(3,33)34)15-21(2)30(20)24-7-4-6-22(16-24)8-9-23-10-11-27-25(18-29(31)32)19-36-28(27)17-23/h4,6-7,10-11,14-17,25H,5,8-9,12-13,18-19H2,1-3H3,(H,31,32)/t25-/m1/s1

Standard InChI Key:  AIIFSCQSZOCUOU-RUZDIDTESA-N

Alternative Forms

1. Parent:

   

   ALA4868224

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 522.66

Molecular Weight (Monoisotopic): 522.2076

AlogP: 5.52

#Rotatable Bonds: 11

Polar Surface Area: 89.90

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 0.14

References

1. Zhao X, Yoon DO, Yoo J, Park HJ..  (2021)  Structure-Activity Relationship Study and Biological Evaluation of 2-(Disubstituted phenyl)-indole-5-propanoic Acid Derivatives as GPR40 Full Agonists.,  64  (7.0): [PMID:33769827] [10.1021/acs.jmedchem.1c00031]

Source

Source(1):

• Scientific Literature