ID: ALA5278993

Max Phase: Preclinical

Molecular Formula: C28H23FN6O4

Molecular Weight: 526.53

Representations

Canonical SMILES:  COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(F)cc4)cc3)c2cc1C(N)=O

Standard InChI:  InChI=1S/C28H23FN6O4/c1-35-15-22(28(37)33-18-5-3-16(29)4-6-18)27(34-35)32-17-7-9-19(10-8-17)39-24-11-12-31-23-14-25(38-2)21(26(30)36)13-20(23)24/h3-15H,1-2H3,(H2,30,36)(H,32,34)(H,33,37)

Standard InChI Key:  CPWAHFXHJRLQKZ-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: 526.53

Molecular Weight (Monoisotopic): 526.1765

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 133.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: 5.42

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.31

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