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

ID: ALA4871337

Chembl Id: CHEMBL4871337

PubChem CID: 164620311

Max Phase: Preclinical

Molecular Formula: C20H17FO2

Molecular Weight: 308.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H17FO2/c1-12-4-3-5-14(8-12)9-17-13(2)18(11-20(22)23)19-10-15(21)6-7-16(17)19/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Standard InChI Key:  KDMKSEDLZSIPGI-MFOYZWKCSA-N

Alternative Forms

1. Parent:

   

   ALA4871337

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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: 308.35

Molecular Weight (Monoisotopic): 308.1213

AlogP: 4.94

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.20

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.64

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