ID: ALA5279026

Max Phase: Preclinical

Molecular Formula: C33H36N6O4

Molecular Weight: 580.69

Representations

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

Standard InChI:  InChI=1S/C33H36N6O4/c1-18-8-22(43-28-6-7-35-27-13-29(42-3)24(30(34)40)12-23(27)28)4-5-26(18)36-31-25(17-39(2)38-31)32(41)37-33-14-19-9-20(15-33)11-21(10-19)16-33/h4-8,12-13,17,19-21H,9-11,14-16H2,1-3H3,(H2,34,40)(H,36,38)(H,37,41)

Standard InChI Key:  VJIZPJNFCPSGJO-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: 580.69

Molecular Weight (Monoisotopic): 580.2798

AlogP: 5.62

#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: 12.87

CX Basic pKa: 5.41

CX LogP: 5.77

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.10

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