ID: ALA4081616

Max Phase: Preclinical

Molecular Formula: C27H24FNO2S

Molecular Weight: 445.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1

Standard InChI:  InChI=1S/C27H24FNO2S/c1-18-24(14-19-8-11-22(12-9-19)32(2)31)23-13-10-21(28)15-26(23)25(18)16-27(30)29-17-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,29,30)/b24-14-

Standard InChI Key:  WKDGGHQUVMNSDK-OYKKKHCWSA-N

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

Properties

Molecular Weight: 445.56

Molecular Weight (Monoisotopic): 445.1512

AlogP: 5.60

#Rotatable Bonds: 6

Polar Surface Area: 52.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.74

References

1. Mathew B, Hobrath JV, Connelly MC, Kiplin Guy R, Reynolds RC..  (2017)  Diverse amide analogs of sulindac for cancer treatment and prevention.,  27  (20): [PMID:28935266] [10.1016/j.bmcl.2017.09.022]

Source

Source(1):

• Scientific Literature