ID: ALA5270601

Max Phase: Preclinical

Molecular Formula: C33H33N7O4

Molecular Weight: 591.67

Representations

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

Standard InChI:  InChI=1S/C33H33N7O4/c1-40-17-25(32(42)38-33-13-18-7-19(14-33)9-20(8-18)15-33)31(39-40)37-26-4-3-22(10-21(26)16-34)44-28-5-6-36-27-12-29(43-2)24(30(35)41)11-23(27)28/h3-6,10-12,17-20H,7-9,13-15H2,1-2H3,(H2,35,41)(H,37,39)(H,38,42)

Standard InChI Key:  XUJJLAZKWNENHQ-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: 591.67

Molecular Weight (Monoisotopic): 591.2594

AlogP: 5.18

#Rotatable Bonds: 8

Polar Surface Area: 157.18

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.63

CX Basic pKa: 5.41

CX LogP: 5.11

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.15

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