ID: ALA4100716

Max Phase: Preclinical

Molecular Formula: C25H26FN3OS

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H26FN3OS/c1-16-19(14-24(30)27-11-6-12-29(2)3)21-13-17(26)9-10-18(21)20(16)15-25-28-22-7-4-5-8-23(22)31-25/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3,(H,27,30)/b20-15-

Standard InChI Key:  QRUWVYAYHNKHMC-HKWRFOASSA-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: 435.57

Molecular Weight (Monoisotopic): 435.1781

AlogP: 5.22

#Rotatable Bonds: 7

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: 9.30

CX LogP: 4.05

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.43

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