ID: ALA4072732

Max Phase: Preclinical

Molecular Formula: C28H34FN3OS

Molecular Weight: 479.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCN(CCN(C)C)CC3)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C28H34FN3OS/c1-20-25(17-21-5-8-23(34-4)9-6-21)24-10-7-22(29)18-27(24)26(20)19-28(33)32-15-13-31(14-16-32)12-11-30(2)3/h5-10,17-18H,11-16,19H2,1-4H3/b25-17-

Standard InChI Key:  YMBJRZDRTXLUPY-UQQQWYQISA-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: 479.67

Molecular Weight (Monoisotopic): 479.2407

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.72

CX LogP: 4.33

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.31

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