(R)-3-(((3-ethyl-5-(2-(2-hydroxyethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)methyl)pyridine 1-oxide

ID: ALA5266005

Chembl Id: CHEMBL5266005

Max Phase: Preclinical

Molecular Formula: C21H28N6O2

Molecular Weight: 396.50

Names and Identifiers

Canonical SMILES:  CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12

Standard InChI:  InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m1/s1

Standard InChI Key:  PIMQWRZWLQKKBJ-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA5266005

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.50

Molecular Weight (Monoisotopic): 396.2274

AlogP: 2.28

#Rotatable Bonds: 7

Polar Surface Area: 92.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.33

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.10

References

1. Xu Z, Zhang B, Liu Z, Gou S..  (2022)  Design, synthesis and anticancer evaluation of selective 2,4-disubstituted pyrimidine CDK9 inhibitors.,  244  [PMID:36332552] [10.1016/j.ejmech.2022.114875]

Source

Source(1):

• Scientific Literature