ID: ALA4091765

Max Phase: Preclinical

Molecular Formula: C26H26FN3OS

Molecular Weight: 447.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC(=O)NCCN2CCCC2)c2cc(F)ccc2/C1=C\c1nc2ccccc2s1

Standard InChI:  InChI=1S/C26H26FN3OS/c1-17-20(15-25(31)28-10-13-30-11-4-5-12-30)22-14-18(27)8-9-19(22)21(17)16-26-29-23-6-2-3-7-24(23)32-26/h2-3,6-9,14,16H,4-5,10-13,15H2,1H3,(H,28,31)/b21-16-

Standard InChI Key:  TVPPUSUPJLZDCO-PGMHBOJBSA-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: 447.58

Molecular Weight (Monoisotopic): 447.1781

AlogP: 5.37

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.59

CX LogP: 4.40

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.61

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