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

ID: ALA5283663

Chembl Id: CHEMBL5283663

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3cccc(N(C)C)c3)nc2n1-c1cccc(C(C)(C)O)n1

Standard InChI:  InChI=1S/C24H27N7O2/c1-6-13-30-22(32)18-15-25-23(26-16-9-7-10-17(14-16)29(4)5)28-21(18)31(30)20-12-8-11-19(27-20)24(2,3)33/h6-12,14-15,33H,1,13H2,2-5H3,(H,25,26,28)

Standard InChI Key:  NKRFOICHBBXLLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283663

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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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 101.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: 4.88

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.22

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