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

ID: ALA4788502

Chembl Id: CHEMBL4788502

PubChem CID: 162618104

Max Phase: Preclinical

Molecular Formula: C22H20F5N5O2

Molecular Weight: 481.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC(c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CC(F)(F)C3)ccn2)ccn1)C(F)(F)F

Standard InChI:  InChI=1S/C22H20F5N5O2/c23-21(24)9-12(10-21)19-17(11-32(31-19)14-1-2-14)34-15-4-6-29-18(8-15)30-13-3-5-28-16(7-13)20(33)22(25,26)27/h3-8,11-12,14,20,33H,1-2,9-10H2,(H,28,29,30)

Standard InChI Key:  ZKDHGARURWAONW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788502

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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: 481.43

Molecular Weight (Monoisotopic): 481.1537

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 85.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa: 7.01

CX LogP: 3.29

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.72

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