(R)-[(Z)-5-fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid]

ID: ALA3527054

Chembl Id: CHEMBL3527054

Cas Number: 149116-77-8

PubChem CID: 11245227

Max Phase: Preclinical

Molecular Formula: C20H17FO3S

Molecular Weight: 356.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1

Standard InChI:  InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m0/s1

Standard InChI Key:  MLKXDPUZXIRXEP-WXKFDZDZSA-N

Alternative Forms

1. Parent:

   

   ALA3527054

   (S)-Sulindac

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: 356.42

Molecular Weight (Monoisotopic): 356.0882

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 60.36

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 2.93

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.29

References

1. Brunell D, Sagher D, Kesaraju S, Brot N, Weissbach H..  (2011)  Studies on the metabolism and biological activity of the epimers of sulindac.,  39  (6): [PMID:21383205] [10.1124/dmd.110.037663]

2. Brunell D, Sagher D, Kesaraju S, Brot N, Weissbach H..  (2011)  Studies on the metabolism and biological activity of the epimers of sulindac.,  39  (6): [PMID:21383205] [10.1124/dmd.110.037663]

Source

Source(1):

• Scientific Literature