ID: ALA4075863

Max Phase: Preclinical

Molecular Formula: C29H33FN2OS

Molecular Weight: 476.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCC[C@H]3CN3CCCC3)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C29H33FN2OS/c1-20-26(16-21-7-10-24(34-2)11-8-21)25-12-9-22(30)17-28(25)27(20)18-29(33)32-15-5-6-23(32)19-31-13-3-4-14-31/h7-12,16-17,23H,3-6,13-15,18-19H2,1-2H3/b26-16-/t23-/m0/s1

Standard InChI Key:  ZQTDVPOZARVVBW-DGMIEQENSA-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: 476.66

Molecular Weight (Monoisotopic): 476.2298

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 5.35

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.11

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