3-(4-((4-((1-cyclopropyl-3-(3,3-difluorocyclobutyl)-1H-pyrazol-4-yl)oxy)pyridine-2-yl)amino)pyridin-2-yl)oxetan-3-ol

ID: ALA4791955

Chembl Id: CHEMBL4791955

PubChem CID: 162672257

Max Phase: Preclinical

Molecular Formula: C23H23F2N5O3

Molecular Weight: 455.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)COC1

Standard InChI:  InChI=1S/C23H23F2N5O3/c24-23(25)9-14(10-23)21-18(11-30(29-21)16-1-2-16)33-17-4-6-27-20(8-17)28-15-3-5-26-19(7-15)22(31)12-32-13-22/h3-8,11,14,16,31H,1-2,9-10,12-13H2,(H,26,27,28)

Standard InChI Key:  WGFSFOGIHGZNEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791955

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.47

Molecular Weight (Monoisotopic): 455.1769

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 94.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.11

CX Basic pKa: 7.04

CX LogP: 2.19

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.57

References

1. Xu G,Zhang Y,Wang H,Guo Z,Wang X,Li X,Chang S,Sun T,Yu Z,Xu T,Zhao L,Wang Y,Yu W.  (2020)  Synthesis and biological evaluation of 4-(pyridin-4-oxy)-3-(3,3-difluorocyclobutyl)-pyrazole derivatives as novel potent transforming growth factor-β type 1 receptor inhibitors.,  198  [PMID:32387837] [10.1016/j.ejmech.2020.112354]

Source

Source(1):

• Scientific Literature