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

ID: ALA4797329

Chembl Id: CHEMBL4797329

PubChem CID: 162675512

Max Phase: Preclinical

Molecular Formula: C26H27F4N5O2

Molecular Weight: 517.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1

Standard InChI:  InChI=1S/C26H27F4N5O2/c27-25(28)7-5-24(36,6-8-25)21-11-17(3-9-31-21)33-22-12-19(4-10-32-22)37-20-15-35(18-1-2-18)34-23(20)16-13-26(29,30)14-16/h3-4,9-12,15-16,18,36H,1-2,5-8,13-14H2,(H,31,32,33)

Standard InChI Key:  JJZBAWFKKKWSHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797329

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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: 517.53

Molecular Weight (Monoisotopic): 517.2101

AlogP: 6.45

#Rotatable Bonds: 7

Polar Surface Area: 85.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.42

CX Basic pKa: 7.16

CX LogP: 3.64

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.44

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