ID: ALA5269214

Max Phase: Preclinical

Molecular Formula: C32H33ClN6O4

Molecular Weight: 601.11

Representations

Canonical SMILES:  COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O

Standard InChI:  InChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41)

Standard InChI Key:  CGVVKONHMWIJNC-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: 601.11

Molecular Weight (Monoisotopic): 600.2252

AlogP: 5.96

#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: 12.76

CX Basic pKa: 5.41

CX LogP: 5.86

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.16

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