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

ID: ALA5285380

Chembl Id: CHEMBL5285380

Max Phase: Preclinical

Molecular Formula: C26H31N7O2

Molecular Weight: 473.58

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H31N7O2/c1-6-15-32-24(34)20-17-27-25(28-19-12-10-18(11-13-19)14-16-31(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:  IRUAARSJQLHNKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285380

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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: 473.58

Molecular Weight (Monoisotopic): 473.2539

AlogP: 3.24

#Rotatable Bonds: 9

Polar Surface Area: 101.10

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 9.31

CX LogP: 3.25

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.96

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