(Z)-2-(1-(3-(benzyloxy)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)acetic acid

ID: ALA4862239

Chembl Id: CHEMBL4862239

PubChem CID: 57339731

Max Phase: Preclinical

Molecular Formula: C26H21FO3

Molecular Weight: 400.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1

Standard InChI:  InChI=1S/C26H21FO3/c1-17-23(22-11-10-20(27)14-25(22)24(17)15-26(28)29)13-19-8-5-9-21(12-19)30-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,28,29)/b23-13-

Standard InChI Key:  ZGEZSQZWOXTZEK-QRVIBDJDSA-N

Alternative Forms

1. Parent:

   

   ALA4862239

   2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid

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: 400.45

Molecular Weight (Monoisotopic): 400.1475

AlogP: 6.21

#Rotatable Bonds: 6

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.60

References

1. Huang F, Zeng Z, Zhang W, Yan Z, Chen J, Yu L, Yang Q, Li Y, Yu H, Chen J, Wu C, Zhang XK, Su Y, Zhou H..  (2021)  Design, synthesis, and biological evaluation of novel sulindac derivatives as partial agonists of PPARγ with potential anti-diabetic efficacy.,  222  [PMID:34118723] [10.1016/j.ejmech.2021.113542]

Source

Source(1):

• Scientific Literature