ID: ALA4083989

Max Phase: Preclinical

Molecular Formula: C29H25FN4OS

Molecular Weight: 496.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC(=O)N2CCN(c3ccncc3)CC2)c2cc(F)ccc2/C1=C\c1nc2ccccc2s1

Standard InChI:  InChI=1S/C29H25FN4OS/c1-19-23(17-28-32-26-4-2-3-5-27(26)36-28)22-7-6-20(30)16-25(22)24(19)18-29(35)34-14-12-33(13-15-34)21-8-10-31-11-9-21/h2-11,16-17H,12-15,18H2,1H3/b23-17-

Standard InChI Key:  FPTKJNLHXJHQDW-QJOMJCCJSA-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: 496.61

Molecular Weight (Monoisotopic): 496.1733

AlogP: 5.90

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 4.72

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.49

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