ID: ALA4061941

Max Phase: Preclinical

Molecular Formula: C25H26FN3OS

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H26FN3OS/c1-16-19(14-24-27-22-7-5-6-8-23(22)31-24)18-10-9-17(26)13-21(18)20(16)15-25(30)29(4)12-11-28(2)3/h5-10,13-14H,11-12,15H2,1-4H3/b19-14-

Standard InChI Key:  PYWVHAHKYWVRNJ-RGEXLXHISA-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: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 4.22

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.46

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