ID: ALA4101299

Max Phase: Preclinical

Molecular Formula: C26H29FN2OS

Molecular Weight: 436.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCCN(C)CC3)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C26H29FN2OS/c1-18-23(15-19-5-8-21(31-3)9-6-19)22-10-7-20(27)16-25(22)24(18)17-26(30)29-12-4-11-28(2)13-14-29/h5-10,15-16H,4,11-14,17H2,1-3H3/b23-15-

Standard InChI Key:  GCZQXJJLXKDWAF-HAHDFKILSA-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: 436.60

Molecular Weight (Monoisotopic): 436.1985

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.10

CX LogP: 4.37

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.15

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