2-(4-((4-((1-cyclopropyl-10-methyl-1H,10H-[3,4-bipyrazol]-4-yl)oxy)pyridin-2-yl)amino)pyridin-2-yl)propan-2-ol

ID: ALA4781586

Chembl Id: CHEMBL4781586

PubChem CID: 162664593

Max Phase: Preclinical

Molecular Formula: C23H25N7O2

Molecular Weight: 431.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cn1

Standard InChI:  InChI=1S/C23H25N7O2/c1-23(2,31)20-10-16(6-8-24-20)27-21-11-18(7-9-25-21)32-19-14-30(17-4-5-17)28-22(19)15-12-26-29(3)13-15/h6-14,17,31H,4-5H2,1-3H3,(H,24,25,27)

Standard InChI Key:  ABPFUKPFLLVSJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781586

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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: 431.50

Molecular Weight (Monoisotopic): 431.2070

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 102.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 7.17

CX LogP: 2.74

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.12

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