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

ID: ALA4780548

Chembl Id: CHEMBL4780548

PubChem CID: 162663609

Max Phase: Preclinical

Molecular Formula: C26H27F5N6O2

Molecular Weight: 550.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H27F5N6O2/c27-25(28)13-16(14-25)23-20(15-37(35-23)18-1-2-18)39-19-4-8-32-21(12-19)34-17-3-7-33-22(11-17)36-9-5-24(38,6-10-36)26(29,30)31/h3-4,7-8,11-12,15-16,18,38H,1-2,5-6,9-10,13-14H2,(H,32,33,34)

Standard InChI Key:  KISIXYFILRCUDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780548

   ---

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: 550.53

Molecular Weight (Monoisotopic): 550.2116

AlogP: 5.95

#Rotatable Bonds: 7

Polar Surface Area: 88.33

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa: 9.00

CX LogP: 3.71

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

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