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

ID: ALA4778362

Chembl Id: CHEMBL4778362

PubChem CID: 153533399

Max Phase: Preclinical

Molecular Formula: C23H22F5N5O2

Molecular Weight: 495.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22F5N5O2/c1-21(34,23(26,27)28)18-8-14(4-6-29-18)31-19-9-16(5-7-30-19)35-17-12-33(15-2-3-15)32-20(17)13-10-22(24,25)11-13/h4-9,12-13,15,34H,2-3,10-11H2,1H3,(H,29,30,31)

Standard InChI Key:  FSCOHTFMAHASOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778362

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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: 495.45

Molecular Weight (Monoisotopic): 495.1694

AlogP: 5.83

#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: 10.15

CX Basic pKa: 6.94

CX LogP: 3.72

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.65

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