ID: ALA5280596

Max Phase: Preclinical

Molecular Formula: C30H32N6O4

Molecular Weight: 540.62

Representations

Canonical SMILES:  COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CCC(CC4)CC5)cc3)c2cc1C(N)=O

Standard InChI:  InChI=1S/C30H32N6O4/c1-36-17-23(29(38)34-30-11-7-18(8-12-30)9-13-30)28(35-36)33-19-3-5-20(6-4-19)40-25-10-14-32-24-16-26(39-2)22(27(31)37)15-21(24)25/h3-6,10,14-18H,7-9,11-13H2,1-2H3,(H2,31,37)(H,33,35)(H,34,38)

Standard InChI Key:  XBRBLAMRRGKMGL-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: 540.62

Molecular Weight (Monoisotopic): 540.2485

AlogP: 5.06

#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: 5.42

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.84

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