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

ID: ALA4791582

Chembl Id: CHEMBL4791582

PubChem CID: 162671643

Max Phase: Preclinical

Molecular Formula: C25H27F2N5O3

Molecular Weight: 483.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1

Standard InChI:  InChI=1S/C25H27F2N5O3/c26-25(27)13-16(14-25)23-20(15-32(31-23)18-1-2-18)35-19-4-8-29-22(12-19)30-17-3-7-28-21(11-17)24(33)5-9-34-10-6-24/h3-4,7-8,11-12,15-16,18,33H,1-2,5-6,9-10,13-14H2,(H,28,29,30)

Standard InChI Key:  NHRRDTFUEOQFMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791582

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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: 483.52

Molecular Weight (Monoisotopic): 483.2082

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 94.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.29

CX Basic pKa: 7.15

CX LogP: 2.31

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

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