4-(1-cyclopropyl-4-((2-((2-(2-hydroxypropan-2-yl)pyridin-4-yl)amino)pyridin-4-yl)oxy)-1H-pyrazol-3-yl)-1-methylcyclohexan-1-ol

ID: ALA4797447

Chembl Id: CHEMBL4797447

PubChem CID: 147473320

Max Phase: Preclinical

Molecular Formula: C26H33N5O3

Molecular Weight: 463.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(O)CCC(c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)CC1

Standard InChI:  InChI=1S/C26H33N5O3/c1-25(2,32)22-14-18(8-12-27-22)29-23-15-20(9-13-28-23)34-21-16-31(19-4-5-19)30-24(21)17-6-10-26(3,33)11-7-17/h8-9,12-17,19,32-33H,4-7,10-11H2,1-3H3,(H,27,28,29)

Standard InChI Key:  FCEXTMJJFAGZJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797447

   ---

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: 463.58

Molecular Weight (Monoisotopic): 463.2583

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 105.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa: 7.17

CX LogP: 3.42

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.22

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