ID: ALA4085818

Max Phase: Preclinical

Molecular Formula: C29H28FN3OS

Molecular Weight: 485.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCN(c4ccncc4)CC3)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C29H28FN3OS/c1-20-26(17-21-3-6-24(35-2)7-4-21)25-8-5-22(30)18-28(25)27(20)19-29(34)33-15-13-32(14-16-33)23-9-11-31-12-10-23/h3-12,17-18H,13-16,19H2,1-2H3/b26-17-

Standard InChI Key:  ANDQCCXZAQGUEI-ONUIUJJFSA-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: 485.63

Molecular Weight (Monoisotopic): 485.1937

AlogP: 6.01

#Rotatable Bonds: 5

Polar Surface Area: 36.44

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: 8.70

CX LogP: 4.98

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.28

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