ID: ALA5268831

Max Phase: Preclinical

Molecular Formula: C37H42FN7O5

Molecular Weight: 683.78

Representations

Canonical SMILES:  Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1

Standard InChI:  InChI=1S/C37H42FN7O5/c1-44-21-28(36(47)42-37-18-22-12-23(19-37)14-24(13-22)20-37)35(43-44)41-25-2-3-32(29(38)15-25)50-31-4-5-40-30-17-33(27(34(39)46)16-26(30)31)49-11-8-45-6-9-48-10-7-45/h2-5,15-17,21-24H,6-14,18-20H2,1H3,(H2,39,46)(H,41,43)(H,42,47)

Standard InChI Key:  HMSHLVPRXHVLCN-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: 683.78

Molecular Weight (Monoisotopic): 683.3231

AlogP: 5.15

#Rotatable Bonds: 11

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.85

CX Basic pKa: 6.38

CX LogP: 5.19

CX LogD: 5.15

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.20

Np Likeness Score: -1.43

References

1. Zhang Y, Chan S, He R, Liu Y, Song X, Tu ZC, Ren X, Zhou Y, Zhang Z, Wang Z, Zhou F, Ding K..  (2022)  1-Methyl-3-((4-(quinolin-4-yloxy)phenyl)amino)-1H-pyrazole-4-carboxamide derivatives as new rearranged during Transfection (RET) kinase inhibitors capable of suppressing resistant mutants in solvent-front regions.,  244  [PMID:36308779] [10.1016/j.ejmech.2022.114862]

Source

Source(1):

• Scientific Literature