ID: ALA4746340

Max Phase: Preclinical

Molecular Formula: C25H31F3N4O5S

Molecular Weight: 556.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C25H31F3N4O5S/c1-17(16-33)38(35,36)31-18-5-6-19(20(15-18)32-12-9-24(7-8-24)10-13-32)23(34)30-21-3-2-4-22(29-21)37-14-11-25(26,27)28/h2-6,15,17,31,33H,7-14,16H2,1H3,(H,29,30,34)/t17-/m1/s1

Standard InChI Key:  SFXWMPFCFUDTPD-QGZVFWFLSA-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: 556.61

Molecular Weight (Monoisotopic): 556.1967

AlogP: 4.17

#Rotatable Bonds: 10

Polar Surface Area: 120.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.02

CX Basic pKa: 4.15

CX LogP: 3.57

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.14

References

1. Sabnis RW.  (2020)  Novel KIF18A Inhibitors for Treating Cancer.,  11  (11): [PMID:33214814] [10.1021/acsmedchemlett.0c00470]

2.  (2020)  Kif18a inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data