ID: ALA5197196

Max Phase: Preclinical

Molecular Formula: C25H23F3N4O4S

Molecular Weight: 532.54

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)NC1(CCOCC1)NS2(=O)=O

Standard InChI:  InChI=1S/C25H23F3N4O4S/c1-15-2-4-18(30-23(33)17-6-9-29-22(13-17)25(26,27)28)14-19(15)16-3-5-21-20(12-16)31-24(32-37(21,34)35)7-10-36-11-8-24/h2-6,9,12-14,31-32H,7-8,10-11H2,1H3,(H,30,33)

Standard InChI Key:  OCUIXPHFINGXHS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.54

Molecular Weight (Monoisotopic): 532.1392

AlogP: 4.54

#Rotatable Bonds: 3

Polar Surface Area: 109.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.29

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.26

References

1. Zhao P, Wang X, Zhuang L, Huang S, Zhou Y, Yan Y, Shen R, Zhang F, Li J, Hu Q, Liu S, Zhang R, Dong P, Wan H, Bai C, He F, Tao W..  (2022)  Discovery of novel spiro compound as RAF kinase inhibitor with in vitro potency against KRAS mutant cancer.,  63  [PMID:35276360] [10.1016/j.bmcl.2022.128666]

Source

Source(1):

• Scientific Literature