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

ID: ALA4781326

Chembl Id: CHEMBL4781326

PubChem CID: 152316898

Max Phase: Preclinical

Molecular Formula: C25H25F5N6O2

Molecular Weight: 536.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CN(CC(F)(F)F)C1

Standard InChI:  InChI=1S/C25H25F5N6O2/c26-24(27)9-15(10-24)22-19(11-36(34-22)17-1-2-17)38-18-4-6-32-21(8-18)33-16-3-5-31-20(7-16)23(37)12-35(13-23)14-25(28,29)30/h3-8,11,15,17,37H,1-2,9-10,12-14H2,(H,31,32,33)

Standard InChI Key:  WSOKUBJRKRFRAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781326

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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: 536.51

Molecular Weight (Monoisotopic): 536.1959

AlogP: 5.12

#Rotatable Bonds: 8

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.82

CX Basic pKa: 6.44

CX LogP: 3.21

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.79

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