ID: ALA4765048

Max Phase: Preclinical

Molecular Formula: C27H33F3N4O4S

Molecular Weight: 566.65

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cccc(N2CCC(F)(F)CC2)c1F)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2

Standard InChI:  InChI=1S/C27H33F3N4O4S/c28-24-21(2-1-3-22(24)33-14-10-27(29,30)11-15-33)31-25(36)20-5-4-19(32-39(37,38)17-16-35)18-23(20)34-12-8-26(6-7-26)9-13-34/h1-5,18,32,35H,6-17H2,(H,31,36)

Standard InChI Key:  SYMMMOPLSXZPLK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 566.65

Molecular Weight (Monoisotopic): 566.2175

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.82

CX Basic pKa: 4.17

CX LogP: 3.30

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.44

Np Likeness Score: -1.13

References

1. Sabnis RW..  (2021)  Novel Amide Compounds as KIF18A Inhibitors for Treating Cancer.,  12  (5.0): [PMID:34055211] [10.1021/acsmedchemlett.1c00206]

2.  (2021)  Kif18a inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data