ID: ALA4100190

Max Phase: Preclinical

Molecular Formula: C27H33FN2OS

Molecular Weight: 452.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21

Standard InChI:  InChI=1S/C27H33FN2OS/c1-5-30(6-2)15-7-14-29-27(31)18-25-19(3)24(23-13-10-21(28)17-26(23)25)16-20-8-11-22(32-4)12-9-20/h8-13,16-17H,5-7,14-15,18H2,1-4H3,(H,29,31)/b24-16-

Standard InChI Key:  ZVNKCRVBMABCPC-JLPGSUDCSA-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: 452.64

Molecular Weight (Monoisotopic): 452.2298

AlogP: 6.11

#Rotatable Bonds: 10

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.84

CX LogP: 5.03

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.25

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