ID: ALA4093457

Max Phase: Preclinical

Molecular Formula: C29H36FN3OS

Molecular Weight: 493.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H36FN3OS/c1-21-26(18-22-6-9-24(35-4)10-7-22)25-11-8-23(30)19-28(25)27(21)20-29(34)33-16-14-32(15-17-33)13-5-12-31(2)3/h6-11,18-19H,5,12-17,20H2,1-4H3/b26-18-

Standard InChI Key:  FGFYGJYRBSJZPY-ITYLOYPMSA-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: 493.69

Molecular Weight (Monoisotopic): 493.2563

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 4.39

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.27

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