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

ID: ALA4783147

Chembl Id: CHEMBL4783147

PubChem CID: 162665216

Max Phase: Preclinical

Molecular Formula: C24H27F3N6O2

Molecular Weight: 488.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CN(CC(F)(F)F)C3)ccn2)ccn1

Standard InChI:  InChI=1S/C24H27F3N6O2/c1-23(2,34)20-9-16(5-7-28-20)30-21-10-18(6-8-29-21)35-19-13-33(17-3-4-17)31-22(19)15-11-32(12-15)14-24(25,26)27/h5-10,13,15,17,34H,3-4,11-12,14H2,1-2H3,(H,28,29,30)

Standard InChI Key:  FJFHRKNVUHXQOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783147

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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: 488.51

Molecular Weight (Monoisotopic): 488.2148

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 7.17

CX LogP: 3.28

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.98

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