ID: ALA5206492

Max Phase: Preclinical

Molecular Formula: C29H30F3N3O4

Molecular Weight: 541.57

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2NCCO

Standard InChI:  InChI=1S/C29H30F3N3O4/c1-18-2-4-21(35-27(37)20-6-9-34-26(15-20)29(30,31)32)16-23(18)19-3-5-22-24(33-10-11-36)17-28(39-25(22)14-19)7-12-38-13-8-28/h2-6,9,14-16,24,33,36H,7-8,10-13,17H2,1H3,(H,35,37)

Standard InChI Key:  FOTSDVMIJUJBRJ-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: 541.57

Molecular Weight (Monoisotopic): 541.2188

AlogP: 5.28

#Rotatable Bonds: 6

Polar Surface Area: 92.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.40

CX LogP: 3.82

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -0.77

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