2-allyl-6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA5291046

Chembl Id: CHEMBL5291046

Max Phase: Preclinical

Molecular Formula: C26H31N7O3

Molecular Weight: 489.58

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1

Standard InChI:  InChI=1S/C26H31N7O3/c1-6-14-32-24(34)20-17-27-25(28-18-10-12-19(13-11-18)36-16-15-31(4)5)30-23(20)33(32)22-9-7-8-21(29-22)26(2,3)35/h6-13,17,35H,1,14-16H2,2-5H3,(H,27,28,30)

Standard InChI Key:  XHZYZBBELANBFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291046

   ---

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: 489.58

Molecular Weight (Monoisotopic): 489.2488

AlogP: 3.07

#Rotatable Bonds: 10

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: 8.82

CX LogP: 2.83

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.14

References

1. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature